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

C145H191F6O54-17 — CID 159993608

IUPAC2-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
SMILESC.C.C1CC2CC1C1C3CCC(C3)C21.C1CC2CCC1C2.CC(=O)OCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(C)(O)C(=O)[O-].CC12CCC(C(=O)OCC(=O)[O-])(OC1=O)C2(C)C.CCCC(=O)[O-].CCCCCCCC(=O)[O-].COC(C)(C)C(=O)[O-].COCC(=O)[O-].O=C(O)c1cc(C(F)(F)F)ccc1O.O=C(O)c1ccc(C(F)(F)F)cc1O.O=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])CO.O=C([O-])COC(=O)C12CC3CC(CC(C3)C1)C2.O=C([O-])COc1ccccc1.Oc1ccccc1.c1ccc2ccccc2c1.c1ccccc1
InChIInChI=1S/C13H18O4.C12H16O6.C12H18.C11H16O2.C10H8.2C8H5F3O3.C8H8O3.C8H16O2.C7H12.C6H6O.C6H6.C5H10O3.C4H6O4.C4H8O3.C4H8O2.C3H6O3.C2H4O3.6C2H4O2.2CH4/c14-11(15)7-17-12(16)13-4-8-1-9(5-13)3-10(2-8)6-13;1-10(2)11(3)4-5-12(10,18-8(11)15)9(16)17-6-7(13)14;1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-2-6-10-8-4-3-7-9(10)5-1;9-8(10,11)4-1-2-6(12)5(3-4)7(13)14;9-8(10,11)4-1-2-5(7(13)14)6(12)3-4;9-8(10)6-11-7-4-2-1-3-5-7;1-2-3-4-5-6-7-8(9)10;1-2-7-4-3-6(1)5-7;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-5(2,8-3)4(6)7;1-3(5)8-2-4(6)7;1-4(2,7)3(5)6;1-2-3-4(5)6;1-6-2-3(4)5;3-1-2(4)5;6*1-2(3)4;;/h8-10H,1-7H2,(H,14,15);4-6H2,1-3H3,(H,13,14);7-12H,1-6H2;7-9H,1-6H2,(H,12,13);1-8H;2*1-3,12H,(H,13,14);1-5H,6H2,(H,9,10);2-7H2,1H3,(H,9,10);6-7H,1-5H2;1-5,7H;1-6H;1-3H3,(H,6,7);2H2,1H3,(H,6,7);7H,1-2H3,(H,5,6);2-3H2,1H3,(H,5,6);2H2,1H3,(H,4,5);3H,1H2,(H,4,5);6*1H3,(H,3,4);2*1H4/p-17
InChIKeySEDMKAAQKYOXBB-UHFFFAOYSA-A
MW2912.06 g/mol
LogP2.60
Rot. Bonds28

About 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

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 (PubChem CID 159993608) has the molecular formula C145H191F6O54-17 and a molecular weight of 2912.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID159993608
Molecular FormulaC145H191F6O54-17
Molecular Weight2912.06 g/mol
Exact Mass2910.22
IUPAC Name2-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
SMILESC.C.C1CC2CC1C1C3CCC(C3)C21.C1CC2CCC1C2.CC(=O)OCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(C)(O)C(=O)[O-].CC12CCC(C(=O)OCC(=O)[O-])(OC1=O)C2(C)C.CCCC(=O)[O-].CCCCCCCC(=O)[O-].COC(C)(C)C(=O)[O-].COCC(=O)[O-].O=C(O)c1cc(C(F)(F)F)ccc1O.O=C(O)c1ccc(C(F)(F)F)cc1O.O=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])CO.O=C([O-])COC(=O)C12CC3CC(CC(C3)C1)C2.O=C([O-])COc1ccccc1.Oc1ccccc1.c1ccc2ccccc2c1.c1ccccc1
InChIInChI=1S/C13H18O4.C12H16O6.C12H18.C11H16O2.C10H8.2C8H5F3O3.C8H8O3.C8H16O2.C7H12.C6H6O.C6H6.C5H10O3.C4H6O4.C4H8O3.C4H8O2.C3H6O3.C2H4O3.6C2H4O2.2CH4/c14-11(15)7-17-12(16)13-4-8-1-9(5-13)3-10(2-8)6-13;1-10(2)11(3)4-5-12(10,18-8(11)15)9(16)17-6-7(13)14;1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-2-6-10-8-4-3-7-9(10)5-1;9-8(10,11)4-1-2-6(12)5(3-4)7(13)14;9-8(10,11)4-1-2-5(7(13)14)6(12)3-4;9-8(10)6-11-7-4-2-1-3-5-7;1-2-3-4-5-6-7-8(9)10;1-2-7-4-3-6(1)5-7;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-5(2,8-3)4(6)7;1-3(5)8-2-4(6)7;1-4(2,7)3(5)6;1-2-3-4(5)6;1-6-2-3(4)5;3-1-2(4)5;6*1-2(3)4;;/h8-10H,1-7H2,(H,14,15);4-6H2,1-3H3,(H,13,14);7-12H,1-6H2;7-9H,1-6H2,(H,12,13);1-8H;2*1-3,12H,(H,13,14);1-5H,6H2,(H,9,10);2-7H2,1H3,(H,9,10);6-7H,1-5H2;1-5,7H;1-6H;1-3H3,(H,6,7);2H2,1H3,(H,6,7);7H,1-2H3,(H,5,6);2-3H2,1H3,(H,5,6);2H2,1H3,(H,4,5);3H,1H2,(H,4,5);6*1H3,(H,3,4);2*1H4/p-17
InChIKeySEDMKAAQKYOXBB-UHFFFAOYSA-A
XLogP2.60
TPSA990.85 Ų
H-Bond Donors7
H-Bond Acceptors52
Rotatable Bonds28
Heavy Atoms205
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002912.06
LogP ≤ 52.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C1CC2CC1C1C3CCC(C3)C21.C1CC2CCC1C2.CC(=O)OCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(C)(O)C(=O)[O-].CC12CCC(C(=O)OCC(=O)[O-])(OC1=O)C2(C)C.CCCC(=O)[O-].CCCCCCCC(=O)[O-].COC(C)(C)C(=O)[O-].COCC(=O)[O-].O=C(O)c1cc(C(F)(F)F)ccc1O.O=C(O)c1ccc(C(F)(F)F)cc1O.O=C([O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])CO.O=C([O-])COC(=O)C12CC3CC(CC(C3)C1)C2.O=C([O-])COc1ccccc1.Oc1ccccc1.c1ccc2ccccc2c1.c1ccccc1.
What is the InChIKey of 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?
The InChIKey is SEDMKAAQKYOXBB-UHFFFAOYSA-A. The full InChI is InChI=1S/C13H18O4.C12H16O6.C12H18.C11H16O2.C10H8.2C8H5F3O3.C8H8O3.C8H16O2.C7H12.C6H6O.C6H6.C5H10O3.C4H6O4.C4H8O3.C4H8O2.C3H6O3.C2H4O3.6C2H4O2.2CH4/c14-11(15)7-17-12(16)13-4-8-1-9(5-13)3-10(2-8)6-13;1-10(2)11(3)4-5-12(10,18-8(11)15)9(16)17-6-7(13)14;1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11;12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;1-2-6-10-8-4-3-7-9(10)5-1;9-8(10,11)4-1-2-6(12)5(3-4)7(13)14;9-8(10,11)4-1-2-5(7(13)14)6(12)3-4;9-8(10)6-11-7-4-2-1-3-5-7;1-2-3-4-5-6-7-8(9)10;1-2-7-4-3-6(1)5-7;7-6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-5(2,8-3)4(6)7;1-3(5)8-2-4(6)7;1-4(2,7)3(5)6;1-2-3-4(5)6;1-6-2-3(4)5;3-1-2(4)5;6*1-2(3)4;;/h8-10H,1-7H2,(H,14,15);4-6H2,1-3H3,(H,13,14);7-12H,1-6H2;7-9H,1-6H2,(H,12,13);1-8H;2*1-3,12H,(H,13,14);1-5H,6H2,(H,9,10);2-7H2,1H3,(H,9,10);6-7H,1-5H2;1-5,7H;1-6H;1-3H3,(H,6,7);2H2,1H3,(H,6,7);7H,1-2H3,(H,5,6);2-3H2,1H3,(H,5,6);2H2,1H3,(H,4,5);3H,1H2,(H,4,5);6*1H3,(H,3,4);2*1H4/p-17.
What are the key properties of 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?
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 has a molecular weight of 2912.06 g/mol, XLogP of 2.60, 28 rotatable bonds, 7 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159993608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).