(Z)-12,13-dihydroxyoctadec-9-enoic acid

C18H34O4 — CID 10236635

IUPAC(Z)-12,13-dihydroxyoctadec-9-enoic acid
SMILESCCCCCC(O)C(O)C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-
InChIKeyCQSLTKIXAJTQGA-FLIBITNWSA-N
MW314.47 g/mol
LogP4.05
Rot. Bonds15

About (Z)-12,13-dihydroxyoctadec-9-enoic acid

(Z)-12,13-dihydroxyoctadec-9-enoic acid (PubChem CID 10236635) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is (Z)-12,13-dihydroxyoctadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-12,13-dihydroxyoctadec-9-enoic acid
PubChem CID10236635
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name(Z)-12,13-dihydroxyoctadec-9-enoic acid
SMILESCCCCCC(O)C(O)C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-
InChIKeyCQSLTKIXAJTQGA-FLIBITNWSA-N
XLogP4.05
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5Z,8Z,11Z)-14,15-dihydroxyicosa-5,8,11-trienoic acid
CID 5283147
(5R,6R,8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoic acid
CID 25320586
(7Z,10Z,16Z)-13,14-dihydroxydocosa-7,10,16-trienoic acid
CID 171042985
(E)-heptadec-9-ene-6,7-diol
CID 173310595
13-amino-12-hydroxyoctadec-9-enoic acid
CID 91250953
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
12-hydroxyicos-14-enoic acid
CID 169277255
12-hydroxyhenicos-14-enoic acid
CID 169277303
(Z,12R)-12-hydroxyoctadec-9-enoic acid;silver
CID 174840171
CID 131874957
CID 131874957
13-hydroxy-12-nitrooctadec-9-enoic acid
CID 86094608

Frequently Asked Questions

What is the IUPAC name of (Z)-12,13-dihydroxyoctadec-9-enoic acid?
The IUPAC name of (Z)-12,13-dihydroxyoctadec-9-enoic acid (CID 10236635) is (Z)-12,13-dihydroxyoctadec-9-enoic acid.
What is the SMILES notation for (Z)-12,13-dihydroxyoctadec-9-enoic acid?
The canonical SMILES for (Z)-12,13-dihydroxyoctadec-9-enoic acid is CCCCCC(O)C(O)C/C=C\CCCCCCCC(=O)O.
What is the InChIKey of (Z)-12,13-dihydroxyoctadec-9-enoic acid?
The InChIKey is CQSLTKIXAJTQGA-FLIBITNWSA-N. The full InChI is InChI=1S/C18H34O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,11,16-17,19-20H,2-7,9-10,12-15H2,1H3,(H,21,22)/b11-8-.
What are the key properties of (Z)-12,13-dihydroxyoctadec-9-enoic acid?
(Z)-12,13-dihydroxyoctadec-9-enoic acid has a molecular weight of 314.47 g/mol, XLogP of 4.05, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-12,13-dihydroxyoctadec-9-enoic acid is sourced from PubChem (CID 10236635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).