(Z)-9,10-dihydroxy-2,2-dimethyl-11-oxooctadec-12-enoic acid;(E)-12,13-dihydroxy-2,2-dimethyl-9-oxooctadec-10-enoic acid;(Z)-9,10-dihydroxy-2-methyl-11-oxooctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,11-dimethyloctadec-12-enoic acid;(E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid;(Z)-9,10,11-trihydroxy-2-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-11-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,2,11-trimethyloctadec-12-enoic acid

C158H294O40 — CID 160588172

IUPAC(Z)-9,10-dihydroxy-2,2-dimethyl-11-oxooctadec-12-enoic acid;(E)-12,13-dihydroxy-2,2-dimethyl-9-oxooctadec-10-enoic acid;(Z)-9,10-dihydroxy-2-methyl-11-oxooctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,11-dimethyloctadec-12-enoic acid;(E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid;(Z)-9,10,11-trihydroxy-2-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-11-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,2,11-trimethyloctadec-12-enoic acid
SMILESCCCCC/C=C\C(=O)C(O)C(O)CCCCCCC(C)(C)C(=O)O.CCCCC/C=C\C(=O)C(O)C(O)CCCCCCC(C)C(=O)O.CCCCC/C=C\C(C)(O)C(O)C(O)CCCCCCC(C)(C)C(=O)O.CCCCC/C=C\C(C)(O)C(O)C(O)CCCCCCC(C)C(=O)O.CCCCC/C=C\C(C)(O)C(O)C(O)CCCCCCCC(=O)O.CCCCC/C=C\C(O)C(O)C(O)CCCCCCC(C)C(=O)O.CCCCCC(O)C(O)/C=C/C(=O)CCCCCCC(C)(C)C(=O)O.CCCCCC(O)C(O)/C=C/C(O)CCCCCCC(C)(C)C(=O)O
InChIInChI=1S/C21H40O5.C20H38O5.C20H36O5.C20H38O5.C20H36O5.2C19H36O5.C19H34O5/c1-5-6-7-9-13-16-21(4,26)18(23)17(22)14-11-8-10-12-15-20(2,3)19(24)25;2*1-4-5-8-12-17(22)18(23)14-13-16(21)11-9-6-7-10-15-20(2,3)19(24)25;1-4-5-6-9-12-15-20(3,25)18(22)17(21)14-11-8-7-10-13-16(2)19(23)24;1-4-5-6-7-10-13-16(21)18(23)17(22)14-11-8-9-12-15-20(2,3)19(24)25;1-3-4-5-9-12-15-19(2,24)18(23)16(20)13-10-7-6-8-11-14-17(21)22;2*1-3-4-5-6-10-13-16(20)18(22)17(21)14-11-8-7-9-12-15(2)19(23)24/h13,16-18,22-23,26H,5-12,14-15H2,1-4H3,(H,24,25);13-14,16-18,21-23H,4-12,15H2,1-3H3,(H,24,25);13-14,17-18,22-23H,4-12,15H2,1-3H3,(H,24,25);12,15-18,21-22,25H,4-11,13-14H2,1-3H3,(H,23,24);10,13,17-18,22-23H,4-9,11-12,14-15H2,1-3H3,(H,24,25);12,15-16,18,20,23-24H,3-11,13-14H2,1-2H3,(H,21,22);10,13,15-18,20-22H,3-9,11-12,14H2,1-2H3,(H,23,24);10,13,15,17-18,21-22H,3-9,11-12,14H2,1-2H3,(H,23,24)/b16-13-;2*14-13+;15-12-;13-10-;15-12-;2*13-10-
InChIKeyRCQVOCCHNMESJC-ZWLJPSOISA-N
MW2834.05 g/mol
LogP29.24
Rot. Bonds120

About (Z)-9,10-dihydroxy-2,2-dimethyl-11-oxooctadec-12-enoic acid;(E)-12,13-dihydroxy-2,2-dimethyl-9-oxooctadec-10-enoic acid;(Z)-9,10-dihydroxy-2-methyl-11-oxooctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,11-dimethyloctadec-12-enoic acid;(E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid;(Z)-9,10,11-trihydroxy-2-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-11-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,2,11-trimethyloctadec-12-enoic acid

(Z)-9,10-dihydroxy-2,2-dimethyl-11-oxooctadec-12-enoic acid;(E)-12,13-dihydroxy-2,2-dimethyl-9-oxooctadec-10-enoic acid;(Z)-9,10-dihydroxy-2-methyl-11-oxooctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,11-dimethyloctadec-12-enoic acid;(E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid;(Z)-9,10,11-trihydroxy-2-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-11-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,2,11-trimethyloctadec-12-enoic acid (PubChem CID 160588172) has the molecular formula C158H294O40 and a molecular weight of 2834.05 g/mol. Its IUPAC name is (Z)-9,10-dihydroxy-2,2-dimethyl-11-oxooctadec-12-enoic acid;(E)-12,13-dihydroxy-2,2-dimethyl-9-oxooctadec-10-enoic acid;(Z)-9,10-dihydroxy-2-methyl-11-oxooctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,11-dimethyloctadec-12-enoic acid;(E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid;(Z)-9,10,11-trihydroxy-2-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-11-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,2,11-trimethyloctadec-12-enoic acid.

Molecular Properties

Compound Name(Z)-9,10-dihydroxy-2,2-dimethyl-11-oxooctadec-12-enoic acid;(E)-12,13-dihydroxy-2,2-dimethyl-9-oxooctadec-10-enoic acid;(Z)-9,10-dihydroxy-2-methyl-11-oxooctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,11-dimethyloctadec-12-enoic acid;(E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid;(Z)-9,10,11-trihydroxy-2-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-11-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,2,11-trimethyloctadec-12-enoic acid
PubChem CID160588172
Molecular FormulaC158H294O40
Molecular Weight2834.05 g/mol
Exact Mass2832.10
IUPAC Name(Z)-9,10-dihydroxy-2,2-dimethyl-11-oxooctadec-12-enoic acid;(E)-12,13-dihydroxy-2,2-dimethyl-9-oxooctadec-10-enoic acid;(Z)-9,10-dihydroxy-2-methyl-11-oxooctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,11-dimethyloctadec-12-enoic acid;(E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid;(Z)-9,10,11-trihydroxy-2-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-11-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,2,11-trimethyloctadec-12-enoic acid
SMILESCCCCC/C=C\C(=O)C(O)C(O)CCCCCCC(C)(C)C(=O)O.CCCCC/C=C\C(=O)C(O)C(O)CCCCCCC(C)C(=O)O.CCCCC/C=C\C(C)(O)C(O)C(O)CCCCCCC(C)(C)C(=O)O.CCCCC/C=C\C(C)(O)C(O)C(O)CCCCCCC(C)C(=O)O.CCCCC/C=C\C(C)(O)C(O)C(O)CCCCCCCC(=O)O.CCCCC/C=C\C(O)C(O)C(O)CCCCCCC(C)C(=O)O.CCCCCC(O)C(O)/C=C/C(=O)CCCCCCC(C)(C)C(=O)O.CCCCCC(O)C(O)/C=C/C(O)CCCCCCC(C)(C)C(=O)O
InChIInChI=1S/C21H40O5.C20H38O5.C20H36O5.C20H38O5.C20H36O5.2C19H36O5.C19H34O5/c1-5-6-7-9-13-16-21(4,26)18(23)17(22)14-11-8-10-12-15-20(2,3)19(24)25;2*1-4-5-8-12-17(22)18(23)14-13-16(21)11-9-6-7-10-15-20(2,3)19(24)25;1-4-5-6-9-12-15-20(3,25)18(22)17(21)14-11-8-7-10-13-16(2)19(23)24;1-4-5-6-7-10-13-16(21)18(23)17(22)14-11-8-9-12-15-20(2,3)19(24)25;1-3-4-5-9-12-15-19(2,24)18(23)16(20)13-10-7-6-8-11-14-17(21)22;2*1-3-4-5-6-10-13-16(20)18(22)17(21)14-11-8-7-9-12-15(2)19(23)24/h13,16-18,22-23,26H,5-12,14-15H2,1-4H3,(H,24,25);13-14,16-18,21-23H,4-12,15H2,1-3H3,(H,24,25);13-14,17-18,22-23H,4-12,15H2,1-3H3,(H,24,25);12,15-18,21-22,25H,4-11,13-14H2,1-3H3,(H,23,24);10,13,17-18,22-23H,4-9,11-12,14-15H2,1-3H3,(H,24,25);12,15-16,18,20,23-24H,3-11,13-14H2,1-2H3,(H,21,22);10,13,15-18,20-22H,3-9,11-12,14H2,1-2H3,(H,23,24);10,13,15,17-18,21-22H,3-9,11-12,14H2,1-2H3,(H,23,24)/b16-13-;2*14-13+;15-12-;13-10-;15-12-;2*13-10-
InChIKeyRCQVOCCHNMESJC-ZWLJPSOISA-N
XLogP29.24
TPSA774.44 Ų
H-Bond Donors29
H-Bond Acceptors32
Rotatable Bonds120
Heavy Atoms198
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002834.05
LogP ≤ 529.24
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-9,10-dihydroxy-2,2-dimethyl-11-oxooctadec-12-enoic acid;(E)-12,13-dihydroxy-2,2-dimethyl-9-oxooctadec-10-enoic acid;(Z)-9,10-dihydroxy-2-methyl-11-oxooctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,11-dimethyloctadec-12-enoic acid;(E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid;(Z)-9,10,11-trihydroxy-2-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-11-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,2,11-trimethyloctadec-12-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-9,10,11-trihydroxy-2,2-dimethyloctadec-12-enoic acid
CID 156679594
(7R,8R,9S)-7,8,9-trihydroxyhexadec-10-enoic acid
CID 163042418
(E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid
CID 156679628
bis((7E,11Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11-dienoic acid);(7E,11Z)-5,6-dihydroxy-9-oxoicosa-7,11-dienoic acid;(7E,11Z)-5,6,9-trihydroxy-9-methylicosa-7,11-dienoic acid;(8Z,11Z)-5,6,7-trihydroxy-7-methylicosa-8,11-dienoic acid;bis((7E,11Z)-5,6,9-trihydroxy-2,2,9-trimethylicosa-7,11-dienoic acid);bis((8Z,11Z)-5,6,7-trihydroxy-2,2,7-trimethylicosa-8,11-dienoic acid)
CID 157245634
(E)-10,11-dihydroxyoctadec-12-enoic acid
CID 44633868
(6R,7S,10R)-6,7,10-trihydroxyoctadec-8-enoic acid
CID 162875566
(8Z,11Z)-5,6,7-trihydroxy-2,2-dimethylicosa-8,11-dienoic acid
CID 156679677
(E,9S)-9-hydroxy-12-oxooctadec-10-enoic acid
CID 92966010
(E,13R)-13-hydroxyoctadec-11-enoic acid
CID 56935869
(Z,16R)-16-hydroxyhenicos-14-enoic acid
CID 11439238
(E,12R)-12-hydroxyheptadec-10-enoic acid
CID 129382398
(7E,11Z,14Z)-5,6-dihydroxy-2,2-dimethyl-9-oxoicosa-7,11,14-trienoic acid
CID 156679724

Frequently Asked Questions

What is the IUPAC name of (Z)-9,10-dihydroxy-2,2-dimethyl-11-oxooctadec-12-enoic acid;(E)-12,13-dihydroxy-2,2-dimethyl-9-oxooctadec-10-enoic acid;(Z)-9,10-dihydroxy-2-methyl-11-oxooctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,11-dimethyloctadec-12-enoic acid;(E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid;(Z)-9,10,11-trihydroxy-2-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-11-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,2,11-trimethyloctadec-12-enoic acid?
The IUPAC name of (Z)-9,10-dihydroxy-2,2-dimethyl-11-oxooctadec-12-enoic acid;(E)-12,13-dihydroxy-2,2-dimethyl-9-oxooctadec-10-enoic acid;(Z)-9,10-dihydroxy-2-methyl-11-oxooctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,11-dimethyloctadec-12-enoic acid;(E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid;(Z)-9,10,11-trihydroxy-2-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-11-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,2,11-trimethyloctadec-12-enoic acid (CID 160588172) is (Z)-9,10-dihydroxy-2,2-dimethyl-11-oxooctadec-12-enoic acid;(E)-12,13-dihydroxy-2,2-dimethyl-9-oxooctadec-10-enoic acid;(Z)-9,10-dihydroxy-2-methyl-11-oxooctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,11-dimethyloctadec-12-enoic acid;(E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid;(Z)-9,10,11-trihydroxy-2-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-11-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,2,11-trimethyloctadec-12-enoic acid.
What is the SMILES notation for (Z)-9,10-dihydroxy-2,2-dimethyl-11-oxooctadec-12-enoic acid;(E)-12,13-dihydroxy-2,2-dimethyl-9-oxooctadec-10-enoic acid;(Z)-9,10-dihydroxy-2-methyl-11-oxooctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,11-dimethyloctadec-12-enoic acid;(E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid;(Z)-9,10,11-trihydroxy-2-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-11-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,2,11-trimethyloctadec-12-enoic acid?
The canonical SMILES for (Z)-9,10-dihydroxy-2,2-dimethyl-11-oxooctadec-12-enoic acid;(E)-12,13-dihydroxy-2,2-dimethyl-9-oxooctadec-10-enoic acid;(Z)-9,10-dihydroxy-2-methyl-11-oxooctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,11-dimethyloctadec-12-enoic acid;(E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid;(Z)-9,10,11-trihydroxy-2-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-11-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,2,11-trimethyloctadec-12-enoic acid is CCCCC/C=C\C(=O)C(O)C(O)CCCCCCC(C)(C)C(=O)O.CCCCC/C=C\C(=O)C(O)C(O)CCCCCCC(C)C(=O)O.CCCCC/C=C\C(C)(O)C(O)C(O)CCCCCCC(C)(C)C(=O)O.CCCCC/C=C\C(C)(O)C(O)C(O)CCCCCCC(C)C(=O)O.CCCCC/C=C\C(C)(O)C(O)C(O)CCCCCCCC(=O)O.CCCCC/C=C\C(O)C(O)C(O)CCCCCCC(C)C(=O)O.CCCCCC(O)C(O)/C=C/C(=O)CCCCCCC(C)(C)C(=O)O.CCCCCC(O)C(O)/C=C/C(O)CCCCCCC(C)(C)C(=O)O.
What is the InChIKey of (Z)-9,10-dihydroxy-2,2-dimethyl-11-oxooctadec-12-enoic acid;(E)-12,13-dihydroxy-2,2-dimethyl-9-oxooctadec-10-enoic acid;(Z)-9,10-dihydroxy-2-methyl-11-oxooctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,11-dimethyloctadec-12-enoic acid;(E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid;(Z)-9,10,11-trihydroxy-2-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-11-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,2,11-trimethyloctadec-12-enoic acid?
The InChIKey is RCQVOCCHNMESJC-ZWLJPSOISA-N. The full InChI is InChI=1S/C21H40O5.C20H38O5.C20H36O5.C20H38O5.C20H36O5.2C19H36O5.C19H34O5/c1-5-6-7-9-13-16-21(4,26)18(23)17(22)14-11-8-10-12-15-20(2,3)19(24)25;2*1-4-5-8-12-17(22)18(23)14-13-16(21)11-9-6-7-10-15-20(2,3)19(24)25;1-4-5-6-9-12-15-20(3,25)18(22)17(21)14-11-8-7-10-13-16(2)19(23)24;1-4-5-6-7-10-13-16(21)18(23)17(22)14-11-8-9-12-15-20(2,3)19(24)25;1-3-4-5-9-12-15-19(2,24)18(23)16(20)13-10-7-6-8-11-14-17(21)22;2*1-3-4-5-6-10-13-16(20)18(22)17(21)14-11-8-7-9-12-15(2)19(23)24/h13,16-18,22-23,26H,5-12,14-15H2,1-4H3,(H,24,25);13-14,16-18,21-23H,4-12,15H2,1-3H3,(H,24,25);13-14,17-18,22-23H,4-12,15H2,1-3H3,(H,24,25);12,15-18,21-22,25H,4-11,13-14H2,1-3H3,(H,23,24);10,13,17-18,22-23H,4-9,11-12,14-15H2,1-3H3,(H,24,25);12,15-16,18,20,23-24H,3-11,13-14H2,1-2H3,(H,21,22);10,13,15-18,20-22H,3-9,11-12,14H2,1-2H3,(H,23,24);10,13,15,17-18,21-22H,3-9,11-12,14H2,1-2H3,(H,23,24)/b16-13-;2*14-13+;15-12-;13-10-;15-12-;2*13-10-.
What are the key properties of (Z)-9,10-dihydroxy-2,2-dimethyl-11-oxooctadec-12-enoic acid;(E)-12,13-dihydroxy-2,2-dimethyl-9-oxooctadec-10-enoic acid;(Z)-9,10-dihydroxy-2-methyl-11-oxooctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,11-dimethyloctadec-12-enoic acid;(E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid;(Z)-9,10,11-trihydroxy-2-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-11-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,2,11-trimethyloctadec-12-enoic acid?
(Z)-9,10-dihydroxy-2,2-dimethyl-11-oxooctadec-12-enoic acid;(E)-12,13-dihydroxy-2,2-dimethyl-9-oxooctadec-10-enoic acid;(Z)-9,10-dihydroxy-2-methyl-11-oxooctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,11-dimethyloctadec-12-enoic acid;(E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid;(Z)-9,10,11-trihydroxy-2-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-11-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,2,11-trimethyloctadec-12-enoic acid has a molecular weight of 2834.05 g/mol, XLogP of 29.24, 120 rotatable bonds, 29 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-9,10-dihydroxy-2,2-dimethyl-11-oxooctadec-12-enoic acid;(E)-12,13-dihydroxy-2,2-dimethyl-9-oxooctadec-10-enoic acid;(Z)-9,10-dihydroxy-2-methyl-11-oxooctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,11-dimethyloctadec-12-enoic acid;(E)-9,12,13-trihydroxy-2,2-dimethyloctadec-10-enoic acid;(Z)-9,10,11-trihydroxy-2-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-11-methyloctadec-12-enoic acid;(Z)-9,10,11-trihydroxy-2,2,11-trimethyloctadec-12-enoic acid is sourced from PubChem (CID 160588172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).