9,12,13-trihydroxyoctadec-11-enoic acid

C18H34O5 — CID 86068590

IUPAC9,12,13-trihydroxyoctadec-11-enoic acid
SMILESCCCCCC(O)C(O)=CCC(O)CCCCCCCC(=O)O
InChIInChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h14-16,19-21H,2-13H2,1H3,(H,22,23)
InChIKeyCAGZBGYKRQQMPU-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.94
Rot. Bonds15

About 9,12,13-trihydroxyoctadec-11-enoic acid

9,12,13-trihydroxyoctadec-11-enoic acid (PubChem CID 86068590) has the molecular formula C18H34O5 and a molecular weight of 330.47 g/mol. Its IUPAC name is 9,12,13-trihydroxyoctadec-11-enoic acid.

Molecular Properties

Compound Name9,12,13-trihydroxyoctadec-11-enoic acid
PubChem CID86068590
Molecular FormulaC18H34O5
Molecular Weight330.47 g/mol
Exact Mass330.24
IUPAC Name9,12,13-trihydroxyoctadec-11-enoic acid
SMILESCCCCCC(O)C(O)=CCC(O)CCCCCCCC(=O)O
InChIInChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h14-16,19-21H,2-13H2,1H3,(H,22,23)
InChIKeyCAGZBGYKRQQMPU-UHFFFAOYSA-N
XLogP3.94
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

21-hydroxyheptacosanoic acid
CID 169277079
(9R)-9-hydroxytetradecanoic acid
CID 22822871
14-hydroxypentacosanoic acid
CID 169276940
12-hydroxyheptadecanoic acid
CID 15110021
9-hydroxytriacontanoic acid
CID 169277258
hexadecan-7-ol;octadecanoic acid
CID 174589795
9-hydroxyheptadecanoic acid
CID 86012010
11-hydroxydocosanoic acid
CID 86066603
(8S)-8-hydroxytetradecanoic acid
CID 123133458
(7S)-7-hydroxyoctadecanoic acid
CID 162672751
12-hydroxyheptacosanoic acid
CID 169276954
20-hydroxyoctacosanoic acid
CID 169277392

Frequently Asked Questions

What is the IUPAC name of 9,12,13-trihydroxyoctadec-11-enoic acid?
The IUPAC name of 9,12,13-trihydroxyoctadec-11-enoic acid (CID 86068590) is 9,12,13-trihydroxyoctadec-11-enoic acid.
What is the SMILES notation for 9,12,13-trihydroxyoctadec-11-enoic acid?
The canonical SMILES for 9,12,13-trihydroxyoctadec-11-enoic acid is CCCCCC(O)C(O)=CCC(O)CCCCCCCC(=O)O.
What is the InChIKey of 9,12,13-trihydroxyoctadec-11-enoic acid?
The InChIKey is CAGZBGYKRQQMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h14-16,19-21H,2-13H2,1H3,(H,22,23).
What are the key properties of 9,12,13-trihydroxyoctadec-11-enoic acid?
9,12,13-trihydroxyoctadec-11-enoic acid has a molecular weight of 330.47 g/mol, XLogP of 3.94, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,12,13-trihydroxyoctadec-11-enoic acid is sourced from PubChem (CID 86068590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).