acetic acid;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2,3-dihydro-1-benzofuran-3-yl 2-methylprop-2-enoate;5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;2-methylbicyclo[2.2.1]heptane-2-carboxylic acid;3-methylbut-3-enoic acid;2-methylidenebutanedioic acid;2-methylidenepropanedioic acid;methyl 2-methylprop-2-enoate;4-methylpent-4-enoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2-methylprop-2-enoate;(2-oxo-3,4-dihydrochromen-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-1-yl) 2-methylprop-2-enoate;prop-2-enoic acid;2-prop-1-en-2-yloxyacetic acid;4-prop-1-en-2-yloxybutanoic acid;3-prop-1-en-2-yloxypropanoic acid;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate

C168H210O58 — CID 157478322

IUPACacetic acid;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2,3-dihydro-1-benzofuran-3-yl 2-methylprop-2-enoate;5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;2-methylbicyclo[2.2.1]heptane-2-carboxylic acid;3-methylbut-3-enoic acid;2-methylidenebutanedioic acid;2-methylidenepropanedioic acid;methyl 2-methylprop-2-enoate;4-methylpent-4-enoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2-methylprop-2-enoate;(2-oxo-3,4-dihydrochromen-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-1-yl) 2-methylprop-2-enoate;prop-2-enoic acid;2-prop-1-en-2-yloxyacetic acid;4-prop-1-en-2-yloxybutanoic acid;3-prop-1-en-2-yloxypropanoic acid;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate
SMILESC=C(C(=O)O)C(=O)O.C=C(C)C(=O)OC.C=C(C)C(=O)OC1C(=O)Oc2ccccc21.C=C(C)C(=O)OC1CC(=O)Oc2ccccc21.C=C(C)C(=O)OC1CC(=O)c2ccccc21.C=C(C)C(=O)OC1CC2CC1C1C3CCC(C3)C21.C=C(C)C(=O)OC1CC2CCC1C2.C=C(C)C(=O)OC1CCCCC1.C=C(C)C(=O)OC1COc2ccccc21.C=C(C)CC(=O)O.C=C(C)CCC(=O)O.C=C(C)OCC(=O)O.C=C(C)OCCC(=O)O.C=C(C)OCCCC(=O)O.C=C(CC(=O)O)C(=O)O.C=CC(=O)O.C=Cc1ccc2c(c1)C(=O)OC2.C=Cc1ccc2c(c1)C(=O)OC2=O.CC(=O)O.CC(=O)O.CC(=O)O.CC1(C(=O)O)CC2CCC1C2
InChIInChI=1S/C16H22O2.C13H12O4.C13H12O3.C12H10O4.C12H12O3.C11H16O2.C10H6O3.C10H8O2.C10H16O2.C9H14O2.C7H12O3.C6H10O3.C6H10O2.C5H6O4.C5H8O3.2C5H8O2.C4H4O4.C3H4O2.3C2H4O2/c1-8(2)16(17)18-13-7-11-6-12(13)15-10-4-3-9(5-10)14(11)15;1-8(2)13(15)17-11-7-12(14)16-10-6-4-3-5-9(10)11;1-8(2)13(15)16-12-7-11(14)9-5-3-4-6-10(9)12;1-7(2)11(13)16-10-8-5-3-4-6-9(8)15-12(10)14;1-8(2)12(13)15-11-7-14-10-6-4-3-5-9(10)11;1-7(2)11(12)13-10-6-8-3-4-9(10)5-8;1-2-6-3-4-7-8(5-6)10(12)13-9(7)11;1-2-7-3-4-8-6-12-10(11)9(8)5-7;1-8(2)10(11)12-9-6-4-3-5-7-9;1-9(8(10)11)5-6-2-3-7(9)4-6;1-6(2)10-5-3-4-7(8)9;1-5(2)9-4-3-6(7)8;1-5(2)3-4-6(7)8;1-3(5(8)9)2-4(6)7;1-4(2)8-3-5(6)7;1-4(2)5(6)7-3;1-4(2)3-5(6)7;1-2(3(5)6)4(7)8;1-2-3(4)5;3*1-2(3)4/h9-15H,1,3-7H2,2H3;3-6,11H,1,7H2,2H3;3-6,12H,1,7H2,2H3;3-6,10H,1H2,2H3;3-6,11H,1,7H2,2H3;8-10H,1,3-6H2,2H3;2-5H,1H2;2-5H,1,6H2;9H,1,3-7H2,2H3;6-7H,2-5H2,1H3,(H,10,11);1,3-5H2,2H3,(H,8,9);1,3-4H2,2H3,(H,7,8);1,3-4H2,2H3,(H,7,8);1-2H2,(H,6,7)(H,8,9);1,3H2,2H3,(H,6,7);1H2,2-3H3;1,3H2,2H3,(H,6,7);1H2,(H,5,6)(H,7,8);2H,1H2,(H,4,5);3*1H3,(H,3,4)
InChIKeyWJULRXRCZOZSKP-UHFFFAOYSA-N
MW3157.47 g/mol
LogP28.62
Rot. Bonds41

About acetic acid;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2,3-dihydro-1-benzofuran-3-yl 2-methylprop-2-enoate;5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;2-methylbicyclo[2.2.1]heptane-2-carboxylic acid;3-methylbut-3-enoic acid;2-methylidenebutanedioic acid;2-methylidenepropanedioic acid;methyl 2-methylprop-2-enoate;4-methylpent-4-enoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2-methylprop-2-enoate;(2-oxo-3,4-dihydrochromen-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-1-yl) 2-methylprop-2-enoate;prop-2-enoic acid;2-prop-1-en-2-yloxyacetic acid;4-prop-1-en-2-yloxybutanoic acid;3-prop-1-en-2-yloxypropanoic acid;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate

acetic acid;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2,3-dihydro-1-benzofuran-3-yl 2-methylprop-2-enoate;5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;2-methylbicyclo[2.2.1]heptane-2-carboxylic acid;3-methylbut-3-enoic acid;2-methylidenebutanedioic acid;2-methylidenepropanedioic acid;methyl 2-methylprop-2-enoate;4-methylpent-4-enoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2-methylprop-2-enoate;(2-oxo-3,4-dihydrochromen-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-1-yl) 2-methylprop-2-enoate;prop-2-enoic acid;2-prop-1-en-2-yloxyacetic acid;4-prop-1-en-2-yloxybutanoic acid;3-prop-1-en-2-yloxypropanoic acid;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate (PubChem CID 157478322) has the molecular formula C168H210O58 and a molecular weight of 3157.47 g/mol. Its IUPAC name is acetic acid;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2,3-dihydro-1-benzofuran-3-yl 2-methylprop-2-enoate;5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;2-methylbicyclo[2.2.1]heptane-2-carboxylic acid;3-methylbut-3-enoic acid;2-methylidenebutanedioic acid;2-methylidenepropanedioic acid;methyl 2-methylprop-2-enoate;4-methylpent-4-enoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2-methylprop-2-enoate;(2-oxo-3,4-dihydrochromen-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-1-yl) 2-methylprop-2-enoate;prop-2-enoic acid;2-prop-1-en-2-yloxyacetic acid;4-prop-1-en-2-yloxybutanoic acid;3-prop-1-en-2-yloxypropanoic acid;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate.

Molecular Properties

Compound Nameacetic acid;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2,3-dihydro-1-benzofuran-3-yl 2-methylprop-2-enoate;5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;2-methylbicyclo[2.2.1]heptane-2-carboxylic acid;3-methylbut-3-enoic acid;2-methylidenebutanedioic acid;2-methylidenepropanedioic acid;methyl 2-methylprop-2-enoate;4-methylpent-4-enoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2-methylprop-2-enoate;(2-oxo-3,4-dihydrochromen-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-1-yl) 2-methylprop-2-enoate;prop-2-enoic acid;2-prop-1-en-2-yloxyacetic acid;4-prop-1-en-2-yloxybutanoic acid;3-prop-1-en-2-yloxypropanoic acid;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate
PubChem CID157478322
Molecular FormulaC168H210O58
Molecular Weight3157.47 g/mol
Exact Mass3155.35
IUPAC Nameacetic acid;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2,3-dihydro-1-benzofuran-3-yl 2-methylprop-2-enoate;5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;2-methylbicyclo[2.2.1]heptane-2-carboxylic acid;3-methylbut-3-enoic acid;2-methylidenebutanedioic acid;2-methylidenepropanedioic acid;methyl 2-methylprop-2-enoate;4-methylpent-4-enoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2-methylprop-2-enoate;(2-oxo-3,4-dihydrochromen-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-1-yl) 2-methylprop-2-enoate;prop-2-enoic acid;2-prop-1-en-2-yloxyacetic acid;4-prop-1-en-2-yloxybutanoic acid;3-prop-1-en-2-yloxypropanoic acid;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate
SMILESC=C(C(=O)O)C(=O)O.C=C(C)C(=O)OC.C=C(C)C(=O)OC1C(=O)Oc2ccccc21.C=C(C)C(=O)OC1CC(=O)Oc2ccccc21.C=C(C)C(=O)OC1CC(=O)c2ccccc21.C=C(C)C(=O)OC1CC2CC1C1C3CCC(C3)C21.C=C(C)C(=O)OC1CC2CCC1C2.C=C(C)C(=O)OC1CCCCC1.C=C(C)C(=O)OC1COc2ccccc21.C=C(C)CC(=O)O.C=C(C)CCC(=O)O.C=C(C)OCC(=O)O.C=C(C)OCCC(=O)O.C=C(C)OCCCC(=O)O.C=C(CC(=O)O)C(=O)O.C=CC(=O)O.C=Cc1ccc2c(c1)C(=O)OC2.C=Cc1ccc2c(c1)C(=O)OC2=O.CC(=O)O.CC(=O)O.CC(=O)O.CC1(C(=O)O)CC2CCC1C2
InChIInChI=1S/C16H22O2.C13H12O4.C13H12O3.C12H10O4.C12H12O3.C11H16O2.C10H6O3.C10H8O2.C10H16O2.C9H14O2.C7H12O3.C6H10O3.C6H10O2.C5H6O4.C5H8O3.2C5H8O2.C4H4O4.C3H4O2.3C2H4O2/c1-8(2)16(17)18-13-7-11-6-12(13)15-10-4-3-9(5-10)14(11)15;1-8(2)13(15)17-11-7-12(14)16-10-6-4-3-5-9(10)11;1-8(2)13(15)16-12-7-11(14)9-5-3-4-6-10(9)12;1-7(2)11(13)16-10-8-5-3-4-6-9(8)15-12(10)14;1-8(2)12(13)15-11-7-14-10-6-4-3-5-9(10)11;1-7(2)11(12)13-10-6-8-3-4-9(10)5-8;1-2-6-3-4-7-8(5-6)10(12)13-9(7)11;1-2-7-3-4-8-6-12-10(11)9(8)5-7;1-8(2)10(11)12-9-6-4-3-5-7-9;1-9(8(10)11)5-6-2-3-7(9)4-6;1-6(2)10-5-3-4-7(8)9;1-5(2)9-4-3-6(7)8;1-5(2)3-4-6(7)8;1-3(5(8)9)2-4(6)7;1-4(2)8-3-5(6)7;1-4(2)5(6)7-3;1-4(2)3-5(6)7;1-2(3(5)6)4(7)8;1-2-3(4)5;3*1-2(3)4/h9-15H,1,3-7H2,2H3;3-6,11H,1,7H2,2H3;3-6,12H,1,7H2,2H3;3-6,10H,1H2,2H3;3-6,11H,1,7H2,2H3;8-10H,1,3-6H2,2H3;2-5H,1H2;2-5H,1,6H2;9H,1,3-7H2,2H3;6-7H,2-5H2,1H3,(H,10,11);1,3-5H2,2H3,(H,8,9);1,3-4H2,2H3,(H,7,8);1,3-4H2,2H3,(H,7,8);1-2H2,(H,6,7)(H,8,9);1,3H2,2H3,(H,6,7);1H2,2-3H3;1,3H2,2H3,(H,6,7);1H2,(H,5,6)(H,7,8);2H,1H2,(H,4,5);3*1H3,(H,3,4)
InChIKeyWJULRXRCZOZSKP-UHFFFAOYSA-N
XLogP28.62
TPSA908.86 Ų
H-Bond Donors14
H-Bond Acceptors44
Rotatable Bonds41
Heavy Atoms226
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003157.47
LogP ≤ 528.62
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze acetic acid;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2,3-dihydro-1-benzofuran-3-yl 2-methylprop-2-enoate;5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;2-methylbicyclo[2.2.1]heptane-2-carboxylic acid;3-methylbut-3-enoic acid;2-methylidenebutanedioic acid;2-methylidenepropanedioic acid;methyl 2-methylprop-2-enoate;4-methylpent-4-enoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2-methylprop-2-enoate;(2-oxo-3,4-dihydrochromen-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-1-yl) 2-methylprop-2-enoate;prop-2-enoic acid;2-prop-1-en-2-yloxyacetic acid;4-prop-1-en-2-yloxybutanoic acid;3-prop-1-en-2-yloxypropanoic acid;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate with MolForge

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Related Compounds

2-Acetyloxyacetate;2-(adamantane-1-carbonyloxy)acetate;adamantane-1-carboxylate;benzene;bicyclo[2.2.1]heptane;2-hydroxyacetate;2-hydroxy-2-methylpropanoate;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;2-methoxyacetate;2-methoxy-2-methylpropanoate;naphthalene;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;2-phenoxyacetate;propanoate;tetracyclo[6.2.1.13,6.02,7]dodecane;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate;heptaacetate
CID 157149082
2-Acetyloxyacetate;2-(adamantane-1-carbonyloxy)acetate;adamantane-1-carboxylate;benzene;bicyclo[2.2.1]heptane;butanoate;dodecanoate;2-hydroxyacetate;2-hydroxy-2-methylpropanoate;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-methoxy-2-methylpropanoate;bis(octanoate);2-phenoxyacetate;tetracyclo[6.2.1.13,6.02,7]dodecane;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate;pentaacetate
CID 157259775
2-Acetyloxyacetate;2-(adamantane-1-carbonyloxy)acetate;adamantane-1-carboxylate;benzene;bicyclo[2.2.1]heptane;butanoate;dodecanoate;2-hydroxyacetate;2-hydroxy-2-methylpropanoate;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-methoxyacetate;2-methoxy-2-methylpropanoate;bis(octanoate);2-phenoxyacetate;tetracyclo[6.2.1.13,6.02,7]dodecane;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate;pentaacetate
CID 157416372
2-Acetyloxyacetate;2-(adamantane-1-carbonyloxy)acetate;adamantane-1-carboxylate;benzene;bicyclo[2.2.1]heptane;butanoate;dodecanoate;2-hydroxyacetate;2-hydroxy-2-methylpropanoate;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;2-methoxyacetate;2-methoxy-2-methylpropanoate;naphthalene;bis(octanoate);pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylate;phenol;2-phenoxyacetate;tetracyclo[6.2.1.13,6.02,7]dodecane;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate;heptaacetate
CID 157471279
2-Acetyloxyacetate;2-(adamantane-1-carbonyloxy)acetate;adamantane-1-carboxylate;benzene;bicyclo[2.2.1]heptane;butanoate;2-carboxy-5-(trifluoromethyl)phenolate;dodecanoate;2-hydroxyacetate;2-hydroxy-2-methylpropanoate;2-methoxyacetate;2-methoxy-2-methylpropanoate;bis(octanoate);phenol;2-phenoxyacetate;tetracyclo[6.2.1.13,6.02,7]dodecane;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate;hexaacetate
CID 159057406
2-Acetyloxyacetate;2-(adamantane-1-carbonyloxy)acetate;adamantane-1-carboxylate;benzene;bicyclo[2.2.1]heptane;2-hydroxyacetate;2-hydroxy-2-methylpropanoate;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-methoxyacetate;2-methoxy-2-methylpropanoate;naphthalene;phenol;2-phenoxyacetate;propanoate;tetracyclo[6.2.1.13,6.02,7]dodecane;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate;heptaacetate
CID 159158579
2-Acetyloxyacetate;2-(adamantane-1-carbonyloxy)acetate;adamantane-1-carboxylate;benzene;bicyclo[2.2.1]heptane;2-hydroxyacetate;2-hydroxy-2-methylpropanoate;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;2-methoxyacetate;2-methoxy-2-methylpropanoate;naphthalene;phenol;2-phenoxyacetate;propanoate;tetracyclo[6.2.1.13,6.02,7]dodecane;tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate;heptaacetate
CID 159235061
2-Acetyloxyacetate;2-(adamantane-1-carbonyloxy)acetate;adamantane-1-carboxylate;benzene;bicyclo[2.2.1]heptane;2-hydroxyacetate;2-hydroxy-2-methylpropanoate;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;methane;2-methoxyacetate;2-methoxy-2-methylpropanoate;naphthalene;phenol;2-phenoxyacetate;propanoate;tetracyclo[6.2.1.13,6.02,7]dodecane;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate;tetraacetate
CID 159504540
2-Acetyloxyacetate;2-(adamantane-1-carbonyloxy)acetate;adamantane-1-carboxylate;benzene;bicyclo[2.2.1]heptane;2-hydroxyacetate;2-hydroxy-2-methylpropanoate;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;2-methoxyacetate;2-methoxy-2-methylpropanoate;naphthalene;phenol;2-phenoxyacetate;propanoate;tetracyclo[6.2.1.13,6.02,7]dodecane;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate;heptaacetate
CID 159843980
2-Acetyloxyacetate;2-(adamantane-1-carbonyloxy)acetate;adamantane-1-carboxylate;benzene;bicyclo[2.2.1]heptane;butanoate;2-hydroxyacetate;2-hydroxy-2-methylpropanoate;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;methane;2-methoxyacetate;2-methoxy-2-methylpropanoate;naphthalene;octanoate;phenol;2-phenoxyacetate;tetracyclo[6.2.1.13,6.02,7]dodecane;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate;hexaacetate
CID 159993608
2-Acetyloxyacetate;2-(adamantane-1-carbonyloxy)acetate;adamantane-1-carboxylate;benzene;bicyclo[2.2.1]heptane;2-hydroxyacetate;2-hydroxy-2-methylpropanoate;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-methoxyacetate;2-methoxy-2-methylpropanoate;2-phenoxyacetate;propanoate;tetracyclo[6.2.1.13,6.02,7]dodecane;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate;pentaacetate
CID 160288117
2-Acetyloxyacetate;2-(adamantane-1-carbonyloxy)acetate;2-(1-adamantyl)acetate;benzene;bicyclo[2.2.1]heptane;2-carboxy-5-(trifluoromethyl)phenolate;2-hydroxyacetate;2-hydroxy-2-methylpropanoate;2-methoxyacetate;2-methoxy-2-methylpropanoate;naphthalene;phenol;2-phenoxyacetate;propanoate;tetracyclo[6.2.1.13,6.02,7]dodecane;2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate;heptaacetate
CID 160561187

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2,3-dihydro-1-benzofuran-3-yl 2-methylprop-2-enoate;5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;2-methylbicyclo[2.2.1]heptane-2-carboxylic acid;3-methylbut-3-enoic acid;2-methylidenebutanedioic acid;2-methylidenepropanedioic acid;methyl 2-methylprop-2-enoate;4-methylpent-4-enoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2-methylprop-2-enoate;(2-oxo-3,4-dihydrochromen-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-1-yl) 2-methylprop-2-enoate;prop-2-enoic acid;2-prop-1-en-2-yloxyacetic acid;4-prop-1-en-2-yloxybutanoic acid;3-prop-1-en-2-yloxypropanoic acid;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate?
The IUPAC name of acetic acid;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2,3-dihydro-1-benzofuran-3-yl 2-methylprop-2-enoate;5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;2-methylbicyclo[2.2.1]heptane-2-carboxylic acid;3-methylbut-3-enoic acid;2-methylidenebutanedioic acid;2-methylidenepropanedioic acid;methyl 2-methylprop-2-enoate;4-methylpent-4-enoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2-methylprop-2-enoate;(2-oxo-3,4-dihydrochromen-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-1-yl) 2-methylprop-2-enoate;prop-2-enoic acid;2-prop-1-en-2-yloxyacetic acid;4-prop-1-en-2-yloxybutanoic acid;3-prop-1-en-2-yloxypropanoic acid;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate (CID 157478322) is acetic acid;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2,3-dihydro-1-benzofuran-3-yl 2-methylprop-2-enoate;5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;2-methylbicyclo[2.2.1]heptane-2-carboxylic acid;3-methylbut-3-enoic acid;2-methylidenebutanedioic acid;2-methylidenepropanedioic acid;methyl 2-methylprop-2-enoate;4-methylpent-4-enoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2-methylprop-2-enoate;(2-oxo-3,4-dihydrochromen-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-1-yl) 2-methylprop-2-enoate;prop-2-enoic acid;2-prop-1-en-2-yloxyacetic acid;4-prop-1-en-2-yloxybutanoic acid;3-prop-1-en-2-yloxypropanoic acid;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate.
What is the SMILES notation for acetic acid;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2,3-dihydro-1-benzofuran-3-yl 2-methylprop-2-enoate;5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;2-methylbicyclo[2.2.1]heptane-2-carboxylic acid;3-methylbut-3-enoic acid;2-methylidenebutanedioic acid;2-methylidenepropanedioic acid;methyl 2-methylprop-2-enoate;4-methylpent-4-enoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2-methylprop-2-enoate;(2-oxo-3,4-dihydrochromen-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-1-yl) 2-methylprop-2-enoate;prop-2-enoic acid;2-prop-1-en-2-yloxyacetic acid;4-prop-1-en-2-yloxybutanoic acid;3-prop-1-en-2-yloxypropanoic acid;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate?
The canonical SMILES for acetic acid;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2,3-dihydro-1-benzofuran-3-yl 2-methylprop-2-enoate;5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;2-methylbicyclo[2.2.1]heptane-2-carboxylic acid;3-methylbut-3-enoic acid;2-methylidenebutanedioic acid;2-methylidenepropanedioic acid;methyl 2-methylprop-2-enoate;4-methylpent-4-enoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2-methylprop-2-enoate;(2-oxo-3,4-dihydrochromen-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-1-yl) 2-methylprop-2-enoate;prop-2-enoic acid;2-prop-1-en-2-yloxyacetic acid;4-prop-1-en-2-yloxybutanoic acid;3-prop-1-en-2-yloxypropanoic acid;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate is C=C(C(=O)O)C(=O)O.C=C(C)C(=O)OC.C=C(C)C(=O)OC1C(=O)Oc2ccccc21.C=C(C)C(=O)OC1CC(=O)Oc2ccccc21.C=C(C)C(=O)OC1CC(=O)c2ccccc21.C=C(C)C(=O)OC1CC2CC1C1C3CCC(C3)C21.C=C(C)C(=O)OC1CC2CCC1C2.C=C(C)C(=O)OC1CCCCC1.C=C(C)C(=O)OC1COc2ccccc21.C=C(C)CC(=O)O.C=C(C)CCC(=O)O.C=C(C)OCC(=O)O.C=C(C)OCCC(=O)O.C=C(C)OCCCC(=O)O.C=C(CC(=O)O)C(=O)O.C=CC(=O)O.C=Cc1ccc2c(c1)C(=O)OC2.C=Cc1ccc2c(c1)C(=O)OC2=O.CC(=O)O.CC(=O)O.CC(=O)O.CC1(C(=O)O)CC2CCC1C2.
What is the InChIKey of acetic acid;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2,3-dihydro-1-benzofuran-3-yl 2-methylprop-2-enoate;5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;2-methylbicyclo[2.2.1]heptane-2-carboxylic acid;3-methylbut-3-enoic acid;2-methylidenebutanedioic acid;2-methylidenepropanedioic acid;methyl 2-methylprop-2-enoate;4-methylpent-4-enoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2-methylprop-2-enoate;(2-oxo-3,4-dihydrochromen-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-1-yl) 2-methylprop-2-enoate;prop-2-enoic acid;2-prop-1-en-2-yloxyacetic acid;4-prop-1-en-2-yloxybutanoic acid;3-prop-1-en-2-yloxypropanoic acid;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate?
The InChIKey is WJULRXRCZOZSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2.C13H12O4.C13H12O3.C12H10O4.C12H12O3.C11H16O2.C10H6O3.C10H8O2.C10H16O2.C9H14O2.C7H12O3.C6H10O3.C6H10O2.C5H6O4.C5H8O3.2C5H8O2.C4H4O4.C3H4O2.3C2H4O2/c1-8(2)16(17)18-13-7-11-6-12(13)15-10-4-3-9(5-10)14(11)15;1-8(2)13(15)17-11-7-12(14)16-10-6-4-3-5-9(10)11;1-8(2)13(15)16-12-7-11(14)9-5-3-4-6-10(9)12;1-7(2)11(13)16-10-8-5-3-4-6-9(8)15-12(10)14;1-8(2)12(13)15-11-7-14-10-6-4-3-5-9(10)11;1-7(2)11(12)13-10-6-8-3-4-9(10)5-8;1-2-6-3-4-7-8(5-6)10(12)13-9(7)11;1-2-7-3-4-8-6-12-10(11)9(8)5-7;1-8(2)10(11)12-9-6-4-3-5-7-9;1-9(8(10)11)5-6-2-3-7(9)4-6;1-6(2)10-5-3-4-7(8)9;1-5(2)9-4-3-6(7)8;1-5(2)3-4-6(7)8;1-3(5(8)9)2-4(6)7;1-4(2)8-3-5(6)7;1-4(2)5(6)7-3;1-4(2)3-5(6)7;1-2(3(5)6)4(7)8;1-2-3(4)5;3*1-2(3)4/h9-15H,1,3-7H2,2H3;3-6,11H,1,7H2,2H3;3-6,12H,1,7H2,2H3;3-6,10H,1H2,2H3;3-6,11H,1,7H2,2H3;8-10H,1,3-6H2,2H3;2-5H,1H2;2-5H,1,6H2;9H,1,3-7H2,2H3;6-7H,2-5H2,1H3,(H,10,11);1,3-5H2,2H3,(H,8,9);1,3-4H2,2H3,(H,7,8);1,3-4H2,2H3,(H,7,8);1-2H2,(H,6,7)(H,8,9);1,3H2,2H3,(H,6,7);1H2,2-3H3;1,3H2,2H3,(H,6,7);1H2,(H,5,6)(H,7,8);2H,1H2,(H,4,5);3*1H3,(H,3,4).
What are the key properties of acetic acid;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2,3-dihydro-1-benzofuran-3-yl 2-methylprop-2-enoate;5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;2-methylbicyclo[2.2.1]heptane-2-carboxylic acid;3-methylbut-3-enoic acid;2-methylidenebutanedioic acid;2-methylidenepropanedioic acid;methyl 2-methylprop-2-enoate;4-methylpent-4-enoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2-methylprop-2-enoate;(2-oxo-3,4-dihydrochromen-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-1-yl) 2-methylprop-2-enoate;prop-2-enoic acid;2-prop-1-en-2-yloxyacetic acid;4-prop-1-en-2-yloxybutanoic acid;3-prop-1-en-2-yloxypropanoic acid;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate?
acetic acid;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2,3-dihydro-1-benzofuran-3-yl 2-methylprop-2-enoate;5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;2-methylbicyclo[2.2.1]heptane-2-carboxylic acid;3-methylbut-3-enoic acid;2-methylidenebutanedioic acid;2-methylidenepropanedioic acid;methyl 2-methylprop-2-enoate;4-methylpent-4-enoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2-methylprop-2-enoate;(2-oxo-3,4-dihydrochromen-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-1-yl) 2-methylprop-2-enoate;prop-2-enoic acid;2-prop-1-en-2-yloxyacetic acid;4-prop-1-en-2-yloxybutanoic acid;3-prop-1-en-2-yloxypropanoic acid;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate has a molecular weight of 3157.47 g/mol, XLogP of 28.62, 41 rotatable bonds, 14 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;2,3-dihydro-1-benzofuran-3-yl 2-methylprop-2-enoate;5-ethenyl-2-benzofuran-1,3-dione;6-ethenyl-3H-2-benzofuran-1-one;2-methylbicyclo[2.2.1]heptane-2-carboxylic acid;3-methylbut-3-enoic acid;2-methylidenebutanedioic acid;2-methylidenepropanedioic acid;methyl 2-methylprop-2-enoate;4-methylpent-4-enoic acid;(2-oxo-3H-1-benzofuran-3-yl) 2-methylprop-2-enoate;(2-oxo-3,4-dihydrochromen-4-yl) 2-methylprop-2-enoate;(3-oxo-1,2-dihydroinden-1-yl) 2-methylprop-2-enoate;prop-2-enoic acid;2-prop-1-en-2-yloxyacetic acid;4-prop-1-en-2-yloxybutanoic acid;3-prop-1-en-2-yloxypropanoic acid;4-tetracyclo[6.2.1.13,6.02,7]dodecanyl 2-methylprop-2-enoate is sourced from PubChem (CID 157478322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).