acetic acid;2-acetyloxyacetic acid;adamantane-1-carboxylic acid;2-(1-adamantyloxy)acetic acid;benzene;bicyclo[2.2.1]heptane;butanoic acid;dodecanoic acid;2-hydroxyacetic acid;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;2-methoxyacetic acid;2-methylsulfanylacetic acid;naphthalene;2-naphthalen-2-yloxyacetic acid;bis(octanoic acid);phenol;2-phenoxyacetic acid;tetracyclo[6.2.1.13,6.02,7]dodecane;2-(2,2,2-trifluoroacetyl)oxyacetic acid;2-(trifluoromethoxy)acetic acid

C169H240F12O61S — CID 158810030

IUPACacetic acid;2-acetyloxyacetic acid;adamantane-1-carboxylic acid;2-(1-adamantyloxy)acetic acid;benzene;bicyclo[2.2.1]heptane;butanoic acid;dodecanoic acid;2-hydroxyacetic acid;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;2-methoxyacetic acid;2-methylsulfanylacetic acid;naphthalene;2-naphthalen-2-yloxyacetic acid;bis(octanoic acid);phenol;2-phenoxyacetic acid;tetracyclo[6.2.1.13,6.02,7]dodecane;2-(2,2,2-trifluoroacetyl)oxyacetic acid;2-(trifluoromethoxy)acetic acid
SMILESC1CC2CC1C1C3CCC(C3)C21.C1CC2CCC1C2.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)OCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.COCC(=O)O.CSCC(=O)O.O=C(O)C12CC3CC(CC(C3)C1)C2.O=C(O)CO.O=C(O)COC(=O)C(F)(F)F.O=C(O)COC(F)(F)F.O=C(O)COC12CC3CC(CC(C3)C1)C2.O=C(O)COc1ccc2ccccc2c1.O=C(O)COc1ccccc1.O=C(O)c1cc(C(F)(F)F)ccc1O.O=C(O)c1ccc(C(F)(F)F)cc1O.Oc1ccccc1.c1ccc2ccccc2c1.c1ccccc1
InChIInChI=1S/C12H18O3.C12H10O3.C12H24O2.C12H18.C11H16O2.C10H8.2C8H5F3O3.C8H8O3.2C8H16O2.C7H12.C6H6O.C6H6.C4H3F3O4.C4H6O4.2C4H8O2.C3H3F3O3.C3H6O3.C3H6O2S.C2H4O3.7C2H4O2/c13-11(14)7-15-12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11;1-2-3-4-5-6-7-8-9-10-11-12(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;2*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;5-4(6,7)3(10)11-1-2(8)9;1-3(5)8-2-4(6)7;2*1-2-3-4(5)6;4-3(5,6)9-1-2(7)8;2*1-6-2-3(4)5;3-1-2(4)5;7*1-2(3)4/h8-10H,1-7H2,(H,13,14);1-7H,8H2,(H,13,14);2-11H2,1H3,(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*2-7H2,1H3,(H,9,10);6-7H,1-5H2;1-5,7H;1-6H;1H2,(H,8,9);2H2,1H3,(H,6,7);2*2-3H2,1H3,(H,5,6);1H2,(H,7,8);2*2H2,1H3,(H,4,5);3H,1H2,(H,4,5);7*1H3,(H,3,4)
InChIKeyMLNNTGSBOLYRON-UHFFFAOYSA-N
MW3507.76 g/mol
LogP34.08
Rot. Bonds49

About acetic acid;2-acetyloxyacetic acid;adamantane-1-carboxylic acid;2-(1-adamantyloxy)acetic acid;benzene;bicyclo[2.2.1]heptane;butanoic acid;dodecanoic acid;2-hydroxyacetic acid;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;2-methoxyacetic acid;2-methylsulfanylacetic acid;naphthalene;2-naphthalen-2-yloxyacetic acid;bis(octanoic acid);phenol;2-phenoxyacetic acid;tetracyclo[6.2.1.13,6.02,7]dodecane;2-(2,2,2-trifluoroacetyl)oxyacetic acid;2-(trifluoromethoxy)acetic acid

acetic acid;2-acetyloxyacetic acid;adamantane-1-carboxylic acid;2-(1-adamantyloxy)acetic acid;benzene;bicyclo[2.2.1]heptane;butanoic acid;dodecanoic acid;2-hydroxyacetic acid;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;2-methoxyacetic acid;2-methylsulfanylacetic acid;naphthalene;2-naphthalen-2-yloxyacetic acid;bis(octanoic acid);phenol;2-phenoxyacetic acid;tetracyclo[6.2.1.13,6.02,7]dodecane;2-(2,2,2-trifluoroacetyl)oxyacetic acid;2-(trifluoromethoxy)acetic acid (PubChem CID 158810030) has the molecular formula C169H240F12O61S and a molecular weight of 3507.76 g/mol. Its IUPAC name is acetic acid;2-acetyloxyacetic acid;adamantane-1-carboxylic acid;2-(1-adamantyloxy)acetic acid;benzene;bicyclo[2.2.1]heptane;butanoic acid;dodecanoic acid;2-hydroxyacetic acid;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;2-methoxyacetic acid;2-methylsulfanylacetic acid;naphthalene;2-naphthalen-2-yloxyacetic acid;bis(octanoic acid);phenol;2-phenoxyacetic acid;tetracyclo[6.2.1.13,6.02,7]dodecane;2-(2,2,2-trifluoroacetyl)oxyacetic acid;2-(trifluoromethoxy)acetic acid.

Molecular Properties

Compound Nameacetic acid;2-acetyloxyacetic acid;adamantane-1-carboxylic acid;2-(1-adamantyloxy)acetic acid;benzene;bicyclo[2.2.1]heptane;butanoic acid;dodecanoic acid;2-hydroxyacetic acid;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;2-methoxyacetic acid;2-methylsulfanylacetic acid;naphthalene;2-naphthalen-2-yloxyacetic acid;bis(octanoic acid);phenol;2-phenoxyacetic acid;tetracyclo[6.2.1.13,6.02,7]dodecane;2-(2,2,2-trifluoroacetyl)oxyacetic acid;2-(trifluoromethoxy)acetic acid
PubChem CID158810030
Molecular FormulaC169H240F12O61S
Molecular Weight3507.76 g/mol
Exact Mass3505.52
IUPAC Nameacetic acid;2-acetyloxyacetic acid;adamantane-1-carboxylic acid;2-(1-adamantyloxy)acetic acid;benzene;bicyclo[2.2.1]heptane;butanoic acid;dodecanoic acid;2-hydroxyacetic acid;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;2-methoxyacetic acid;2-methylsulfanylacetic acid;naphthalene;2-naphthalen-2-yloxyacetic acid;bis(octanoic acid);phenol;2-phenoxyacetic acid;tetracyclo[6.2.1.13,6.02,7]dodecane;2-(2,2,2-trifluoroacetyl)oxyacetic acid;2-(trifluoromethoxy)acetic acid
SMILESC1CC2CC1C1C3CCC(C3)C21.C1CC2CCC1C2.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)OCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.COCC(=O)O.CSCC(=O)O.O=C(O)C12CC3CC(CC(C3)C1)C2.O=C(O)CO.O=C(O)COC(=O)C(F)(F)F.O=C(O)COC(F)(F)F.O=C(O)COC12CC3CC(CC(C3)C1)C2.O=C(O)COc1ccc2ccccc2c1.O=C(O)COc1ccccc1.O=C(O)c1cc(C(F)(F)F)ccc1O.O=C(O)c1ccc(C(F)(F)F)cc1O.Oc1ccccc1.c1ccc2ccccc2c1.c1ccccc1
InChIInChI=1S/C12H18O3.C12H10O3.C12H24O2.C12H18.C11H16O2.C10H8.2C8H5F3O3.C8H8O3.2C8H16O2.C7H12.C6H6O.C6H6.C4H3F3O4.C4H6O4.2C4H8O2.C3H3F3O3.C3H6O3.C3H6O2S.C2H4O3.7C2H4O2/c13-11(14)7-15-12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11;1-2-3-4-5-6-7-8-9-10-11-12(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;2*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;5-4(6,7)3(10)11-1-2(8)9;1-3(5)8-2-4(6)7;2*1-2-3-4(5)6;4-3(5,6)9-1-2(7)8;2*1-6-2-3(4)5;3-1-2(4)5;7*1-2(3)4/h8-10H,1-7H2,(H,13,14);1-7H,8H2,(H,13,14);2-11H2,1H3,(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*2-7H2,1H3,(H,9,10);6-7H,1-5H2;1-5,7H;1-6H;1H2,(H,8,9);2H2,1H3,(H,6,7);2*2-3H2,1H3,(H,5,6);1H2,(H,7,8);2*2H2,1H3,(H,4,5);3H,1H2,(H,4,5);7*1H3,(H,3,4)
InChIKeyMLNNTGSBOLYRON-UHFFFAOYSA-N
XLogP34.08
TPSA1074.87 Ų
H-Bond Donors28
H-Bond Acceptors38
Rotatable Bonds49
Heavy Atoms243
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003507.76
LogP ≤ 534.08
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze acetic acid;2-acetyloxyacetic acid;adamantane-1-carboxylic acid;2-(1-adamantyloxy)acetic acid;benzene;bicyclo[2.2.1]heptane;butanoic acid;dodecanoic acid;2-hydroxyacetic acid;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;2-methoxyacetic acid;2-methylsulfanylacetic acid;naphthalene;2-naphthalen-2-yloxyacetic acid;bis(octanoic acid);phenol;2-phenoxyacetic acid;tetracyclo[6.2.1.13,6.02,7]dodecane;2-(2,2,2-trifluoroacetyl)oxyacetic acid;2-(trifluoromethoxy)acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-acetyloxyacetic acid;adamantane-1-carboxylic acid;2-(1-adamantyloxy)acetic acid;benzene;bicyclo[2.2.1]heptane;butanoic acid;dodecanoic acid;2-hydroxyacetic acid;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;2-methoxyacetic acid;2-methylsulfanylacetic acid;naphthalene;2-naphthalen-2-yloxyacetic acid;bis(octanoic acid);phenol;2-phenoxyacetic acid;tetracyclo[6.2.1.13,6.02,7]dodecane;2-(2,2,2-trifluoroacetyl)oxyacetic acid;2-(trifluoromethoxy)acetic acid?
The IUPAC name of acetic acid;2-acetyloxyacetic acid;adamantane-1-carboxylic acid;2-(1-adamantyloxy)acetic acid;benzene;bicyclo[2.2.1]heptane;butanoic acid;dodecanoic acid;2-hydroxyacetic acid;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;2-methoxyacetic acid;2-methylsulfanylacetic acid;naphthalene;2-naphthalen-2-yloxyacetic acid;bis(octanoic acid);phenol;2-phenoxyacetic acid;tetracyclo[6.2.1.13,6.02,7]dodecane;2-(2,2,2-trifluoroacetyl)oxyacetic acid;2-(trifluoromethoxy)acetic acid (CID 158810030) is acetic acid;2-acetyloxyacetic acid;adamantane-1-carboxylic acid;2-(1-adamantyloxy)acetic acid;benzene;bicyclo[2.2.1]heptane;butanoic acid;dodecanoic acid;2-hydroxyacetic acid;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;2-methoxyacetic acid;2-methylsulfanylacetic acid;naphthalene;2-naphthalen-2-yloxyacetic acid;bis(octanoic acid);phenol;2-phenoxyacetic acid;tetracyclo[6.2.1.13,6.02,7]dodecane;2-(2,2,2-trifluoroacetyl)oxyacetic acid;2-(trifluoromethoxy)acetic acid.
What is the SMILES notation for acetic acid;2-acetyloxyacetic acid;adamantane-1-carboxylic acid;2-(1-adamantyloxy)acetic acid;benzene;bicyclo[2.2.1]heptane;butanoic acid;dodecanoic acid;2-hydroxyacetic acid;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;2-methoxyacetic acid;2-methylsulfanylacetic acid;naphthalene;2-naphthalen-2-yloxyacetic acid;bis(octanoic acid);phenol;2-phenoxyacetic acid;tetracyclo[6.2.1.13,6.02,7]dodecane;2-(2,2,2-trifluoroacetyl)oxyacetic acid;2-(trifluoromethoxy)acetic acid?
The canonical SMILES for acetic acid;2-acetyloxyacetic acid;adamantane-1-carboxylic acid;2-(1-adamantyloxy)acetic acid;benzene;bicyclo[2.2.1]heptane;butanoic acid;dodecanoic acid;2-hydroxyacetic acid;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;2-methoxyacetic acid;2-methylsulfanylacetic acid;naphthalene;2-naphthalen-2-yloxyacetic acid;bis(octanoic acid);phenol;2-phenoxyacetic acid;tetracyclo[6.2.1.13,6.02,7]dodecane;2-(2,2,2-trifluoroacetyl)oxyacetic acid;2-(trifluoromethoxy)acetic acid is C1CC2CC1C1C3CCC(C3)C21.C1CC2CCC1C2.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)OCC(=O)O.CCCC(=O)O.CCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.COCC(=O)O.CSCC(=O)O.O=C(O)C12CC3CC(CC(C3)C1)C2.O=C(O)CO.O=C(O)COC(=O)C(F)(F)F.O=C(O)COC(F)(F)F.O=C(O)COC12CC3CC(CC(C3)C1)C2.O=C(O)COc1ccc2ccccc2c1.O=C(O)COc1ccccc1.O=C(O)c1cc(C(F)(F)F)ccc1O.O=C(O)c1ccc(C(F)(F)F)cc1O.Oc1ccccc1.c1ccc2ccccc2c1.c1ccccc1.
What is the InChIKey of acetic acid;2-acetyloxyacetic acid;adamantane-1-carboxylic acid;2-(1-adamantyloxy)acetic acid;benzene;bicyclo[2.2.1]heptane;butanoic acid;dodecanoic acid;2-hydroxyacetic acid;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;2-methoxyacetic acid;2-methylsulfanylacetic acid;naphthalene;2-naphthalen-2-yloxyacetic acid;bis(octanoic acid);phenol;2-phenoxyacetic acid;tetracyclo[6.2.1.13,6.02,7]dodecane;2-(2,2,2-trifluoroacetyl)oxyacetic acid;2-(trifluoromethoxy)acetic acid?
The InChIKey is MLNNTGSBOLYRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3.C12H10O3.C12H24O2.C12H18.C11H16O2.C10H8.2C8H5F3O3.C8H8O3.2C8H16O2.C7H12.C6H6O.C6H6.C4H3F3O4.C4H6O4.2C4H8O2.C3H3F3O3.C3H6O3.C3H6O2S.C2H4O3.7C2H4O2/c13-11(14)7-15-12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11;1-2-3-4-5-6-7-8-9-10-11-12(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;2*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;5-4(6,7)3(10)11-1-2(8)9;1-3(5)8-2-4(6)7;2*1-2-3-4(5)6;4-3(5,6)9-1-2(7)8;2*1-6-2-3(4)5;3-1-2(4)5;7*1-2(3)4/h8-10H,1-7H2,(H,13,14);1-7H,8H2,(H,13,14);2-11H2,1H3,(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*2-7H2,1H3,(H,9,10);6-7H,1-5H2;1-5,7H;1-6H;1H2,(H,8,9);2H2,1H3,(H,6,7);2*2-3H2,1H3,(H,5,6);1H2,(H,7,8);2*2H2,1H3,(H,4,5);3H,1H2,(H,4,5);7*1H3,(H,3,4).
What are the key properties of acetic acid;2-acetyloxyacetic acid;adamantane-1-carboxylic acid;2-(1-adamantyloxy)acetic acid;benzene;bicyclo[2.2.1]heptane;butanoic acid;dodecanoic acid;2-hydroxyacetic acid;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;2-methoxyacetic acid;2-methylsulfanylacetic acid;naphthalene;2-naphthalen-2-yloxyacetic acid;bis(octanoic acid);phenol;2-phenoxyacetic acid;tetracyclo[6.2.1.13,6.02,7]dodecane;2-(2,2,2-trifluoroacetyl)oxyacetic acid;2-(trifluoromethoxy)acetic acid?
acetic acid;2-acetyloxyacetic acid;adamantane-1-carboxylic acid;2-(1-adamantyloxy)acetic acid;benzene;bicyclo[2.2.1]heptane;butanoic acid;dodecanoic acid;2-hydroxyacetic acid;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;2-methoxyacetic acid;2-methylsulfanylacetic acid;naphthalene;2-naphthalen-2-yloxyacetic acid;bis(octanoic acid);phenol;2-phenoxyacetic acid;tetracyclo[6.2.1.13,6.02,7]dodecane;2-(2,2,2-trifluoroacetyl)oxyacetic acid;2-(trifluoromethoxy)acetic acid has a molecular weight of 3507.76 g/mol, XLogP of 34.08, 49 rotatable bonds, 28 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-acetyloxyacetic acid;adamantane-1-carboxylic acid;2-(1-adamantyloxy)acetic acid;benzene;bicyclo[2.2.1]heptane;butanoic acid;dodecanoic acid;2-hydroxyacetic acid;2-hydroxy-4-(trifluoromethyl)benzoic acid;2-hydroxy-5-(trifluoromethyl)benzoic acid;2-methoxyacetic acid;2-methylsulfanylacetic acid;naphthalene;2-naphthalen-2-yloxyacetic acid;bis(octanoic acid);phenol;2-phenoxyacetic acid;tetracyclo[6.2.1.13,6.02,7]dodecane;2-(2,2,2-trifluoroacetyl)oxyacetic acid;2-(trifluoromethoxy)acetic acid is sourced from PubChem (CID 158810030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).