(E,13R)-13-hydroxyoctadec-11-enoic acid

C18H34O3 — CID 56935869

IUPAC(E,13R)-13-hydroxyoctadec-11-enoic acid
SMILESCCCCC[C@@H](O)/C=C/CCCCCCCCCC(=O)O
InChIInChI=1S/C18H34O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h12,15,17,19H,2-11,13-14,16H2,1H3,(H,20,21)/b15-12+/t17-/m1/s1
InChIKeyKGXOGOBIBIIEAW-OKACTXMXSA-N
MW298.47 g/mol
LogP5.08
Rot. Bonds15

About (E,13R)-13-hydroxyoctadec-11-enoic acid

(E,13R)-13-hydroxyoctadec-11-enoic acid (PubChem CID 56935869) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is (E,13R)-13-hydroxyoctadec-11-enoic acid.

Molecular Properties

Compound Name(E,13R)-13-hydroxyoctadec-11-enoic acid
PubChem CID56935869
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name(E,13R)-13-hydroxyoctadec-11-enoic acid
SMILESCCCCC[C@@H](O)/C=C/CCCCCCCCCC(=O)O
InChIInChI=1S/C18H34O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h12,15,17,19H,2-11,13-14,16H2,1H3,(H,20,21)/b15-12+/t17-/m1/s1
InChIKeyKGXOGOBIBIIEAW-OKACTXMXSA-N
XLogP5.08
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(Z,16R)-16-hydroxyhenicos-14-enoic acid
CID 11439238
(E,12R)-12-hydroxyheptadec-10-enoic acid
CID 129382398
(4E,12E)-14-hydroxyicosa-4,12-dienoic acid
CID 102068269
(15S)-15-hydroxyicosa-11,13-dienoic acid
CID 6610219
(10Z,12E,14R)-14-hydroxynonadeca-10,12-dienoic acid
CID 125480190
(9R,10E)-9-hydroxyoctadeca-10,12-dienoic acid
CID 170924408
(Z)-7,10-dihydroxyoctadec-8-enoic acid
CID 56776194
(E,8R,11S)-8,11-dihydroxyoctadec-9-enoic acid
CID 10448375
(E,10R,13S)-10,13-dihydroxyicos-11-enoic acid
CID 10020286
(E,10S,13S)-10,13-dihydroxyicos-11-enoic acid
CID 10315363
henicos-7-en-6-ol
CID 91409967
(6E,8Z,10S)-10-hydroxypentadeca-6,8-dienoic acid
CID 124636388

Frequently Asked Questions

What is the IUPAC name of (E,13R)-13-hydroxyoctadec-11-enoic acid?
The IUPAC name of (E,13R)-13-hydroxyoctadec-11-enoic acid (CID 56935869) is (E,13R)-13-hydroxyoctadec-11-enoic acid.
What is the SMILES notation for (E,13R)-13-hydroxyoctadec-11-enoic acid?
The canonical SMILES for (E,13R)-13-hydroxyoctadec-11-enoic acid is CCCCC[C@@H](O)/C=C/CCCCCCCCCC(=O)O.
What is the InChIKey of (E,13R)-13-hydroxyoctadec-11-enoic acid?
The InChIKey is KGXOGOBIBIIEAW-OKACTXMXSA-N. The full InChI is InChI=1S/C18H34O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h12,15,17,19H,2-11,13-14,16H2,1H3,(H,20,21)/b15-12+/t17-/m1/s1.
What are the key properties of (E,13R)-13-hydroxyoctadec-11-enoic acid?
(E,13R)-13-hydroxyoctadec-11-enoic acid has a molecular weight of 298.47 g/mol, XLogP of 5.08, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,13R)-13-hydroxyoctadec-11-enoic acid is sourced from PubChem (CID 56935869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).