12-hydroxyoctadecanoic acid;methyl 10-(2-hydroxyethylsulfanyl)octadecanoate;methyl 12-hydroxyoctadecanoate;methyl (Z)-12-hydroxyoctadec-9-enoate

C77H152O12S — CID 158305706

IUPAC12-hydroxyoctadecanoic acid;methyl 10-(2-hydroxyethylsulfanyl)octadecanoate;methyl 12-hydroxyoctadecanoate;methyl (Z)-12-hydroxyoctadec-9-enoate
SMILESCCCCCCC(O)C/C=C\CCCCCCCC(=O)OC.CCCCCCC(O)CCCCCCCCCCC(=O)O.CCCCCCC(O)CCCCCCCCCCC(=O)OC.CCCCCCCCC(CCCCCCCCC(=O)OC)SCCO
InChIInChI=1S/C21H42O3S.C19H38O3.C19H36O3.C18H36O3/c1-3-4-5-6-9-12-15-20(25-19-18-22)16-13-10-7-8-11-14-17-21(23)24-2;2*1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2;1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h20,22H,3-19H2,1-2H3;18,20H,3-17H2,1-2H3;10,13,18,20H,3-9,11-12,14-17H2,1-2H3;17,19H,2-16H2,1H3,(H,20,21)/b;;13-10-;
InChIKeyGNBBHBUSFUHPFL-XYRWANISSA-N
MW1302.12 g/mol
LogP21.99
Rot. Bonds66

About 12-hydroxyoctadecanoic acid;methyl 10-(2-hydroxyethylsulfanyl)octadecanoate;methyl 12-hydroxyoctadecanoate;methyl (Z)-12-hydroxyoctadec-9-enoate

12-hydroxyoctadecanoic acid;methyl 10-(2-hydroxyethylsulfanyl)octadecanoate;methyl 12-hydroxyoctadecanoate;methyl (Z)-12-hydroxyoctadec-9-enoate (PubChem CID 158305706) has the molecular formula C77H152O12S and a molecular weight of 1302.12 g/mol. Its IUPAC name is 12-hydroxyoctadecanoic acid;methyl 10-(2-hydroxyethylsulfanyl)octadecanoate;methyl 12-hydroxyoctadecanoate;methyl (Z)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name12-hydroxyoctadecanoic acid;methyl 10-(2-hydroxyethylsulfanyl)octadecanoate;methyl 12-hydroxyoctadecanoate;methyl (Z)-12-hydroxyoctadec-9-enoate
PubChem CID158305706
Molecular FormulaC77H152O12S
Molecular Weight1302.12 g/mol
Exact Mass1301.10
IUPAC Name12-hydroxyoctadecanoic acid;methyl 10-(2-hydroxyethylsulfanyl)octadecanoate;methyl 12-hydroxyoctadecanoate;methyl (Z)-12-hydroxyoctadec-9-enoate
SMILESCCCCCCC(O)C/C=C\CCCCCCCC(=O)OC.CCCCCCC(O)CCCCCCCCCCC(=O)O.CCCCCCC(O)CCCCCCCCCCC(=O)OC.CCCCCCCCC(CCCCCCCCC(=O)OC)SCCO
InChIInChI=1S/C21H42O3S.C19H38O3.C19H36O3.C18H36O3/c1-3-4-5-6-9-12-15-20(25-19-18-22)16-13-10-7-8-11-14-17-21(23)24-2;2*1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2;1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h20,22H,3-19H2,1-2H3;18,20H,3-17H2,1-2H3;10,13,18,20H,3-9,11-12,14-17H2,1-2H3;17,19H,2-16H2,1H3,(H,20,21)/b;;13-10-;
InChIKeyGNBBHBUSFUHPFL-XYRWANISSA-N
XLogP21.99
TPSA197.12 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds66
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001302.12
LogP ≤ 521.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 5354133
CID 175883907
CID 175883907
methyl (E)-9-hydroxytetradec-6-enoate
CID 156581365
methyl (12R)-12-hydroxy-10-(2-hydroxyethylsulfanyl)octadecanoate
CID 129103266
12-hydroxy-8-(2-hydroxyethylsulfanyl)heptadecanoic acid
CID 21317536
12-hydroxyicos-14-enoic acid
CID 169277255
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
12-hydroxyhenicos-14-enoic acid
CID 169277303
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
2-hydroxyacetic acid;bis((Z)-12-hydroxyoctadec-9-enoic acid);titanium
CID 6437456
(Z,12R)-12-hydroxyoctadec-9-enoic acid;silver
CID 174840171
CID 131874957
CID 131874957

Frequently Asked Questions

What is the IUPAC name of 12-hydroxyoctadecanoic acid;methyl 10-(2-hydroxyethylsulfanyl)octadecanoate;methyl 12-hydroxyoctadecanoate;methyl (Z)-12-hydroxyoctadec-9-enoate?
The IUPAC name of 12-hydroxyoctadecanoic acid;methyl 10-(2-hydroxyethylsulfanyl)octadecanoate;methyl 12-hydroxyoctadecanoate;methyl (Z)-12-hydroxyoctadec-9-enoate (CID 158305706) is 12-hydroxyoctadecanoic acid;methyl 10-(2-hydroxyethylsulfanyl)octadecanoate;methyl 12-hydroxyoctadecanoate;methyl (Z)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for 12-hydroxyoctadecanoic acid;methyl 10-(2-hydroxyethylsulfanyl)octadecanoate;methyl 12-hydroxyoctadecanoate;methyl (Z)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for 12-hydroxyoctadecanoic acid;methyl 10-(2-hydroxyethylsulfanyl)octadecanoate;methyl 12-hydroxyoctadecanoate;methyl (Z)-12-hydroxyoctadec-9-enoate is CCCCCCC(O)C/C=C\CCCCCCCC(=O)OC.CCCCCCC(O)CCCCCCCCCCC(=O)O.CCCCCCC(O)CCCCCCCCCCC(=O)OC.CCCCCCCCC(CCCCCCCCC(=O)OC)SCCO.
What is the InChIKey of 12-hydroxyoctadecanoic acid;methyl 10-(2-hydroxyethylsulfanyl)octadecanoate;methyl 12-hydroxyoctadecanoate;methyl (Z)-12-hydroxyoctadec-9-enoate?
The InChIKey is GNBBHBUSFUHPFL-XYRWANISSA-N. The full InChI is InChI=1S/C21H42O3S.C19H38O3.C19H36O3.C18H36O3/c1-3-4-5-6-9-12-15-20(25-19-18-22)16-13-10-7-8-11-14-17-21(23)24-2;2*1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2;1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h20,22H,3-19H2,1-2H3;18,20H,3-17H2,1-2H3;10,13,18,20H,3-9,11-12,14-17H2,1-2H3;17,19H,2-16H2,1H3,(H,20,21)/b;;13-10-;.
What are the key properties of 12-hydroxyoctadecanoic acid;methyl 10-(2-hydroxyethylsulfanyl)octadecanoate;methyl 12-hydroxyoctadecanoate;methyl (Z)-12-hydroxyoctadec-9-enoate?
12-hydroxyoctadecanoic acid;methyl 10-(2-hydroxyethylsulfanyl)octadecanoate;methyl 12-hydroxyoctadecanoate;methyl (Z)-12-hydroxyoctadec-9-enoate has a molecular weight of 1302.12 g/mol, XLogP of 21.99, 66 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxyoctadecanoic acid;methyl 10-(2-hydroxyethylsulfanyl)octadecanoate;methyl 12-hydroxyoctadecanoate;methyl (Z)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 158305706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).