(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid

C18H32O3 — CID 6443013

IUPAC(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
SMILESCCCCC[C@H](O)/C=C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1
InChIKeyHNICUWMFWZBIFP-IRQZEAMPSA-N
MW296.45 g/mol
LogP4.86
Rot. Bonds14

About (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid

(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid (PubChem CID 6443013) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid.

Molecular Properties

Compound Name(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
PubChem CID6443013
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Name(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
SMILESCCCCC[C@H](O)/C=C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1
InChIKeyHNICUWMFWZBIFP-IRQZEAMPSA-N
XLogP4.86
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid?
The IUPAC name of (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid (CID 6443013) is (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid.
What is the SMILES notation for (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid?
The canonical SMILES for (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid is CCCCC[C@H](O)/C=C/C=C\CCCCCCCC(=O)O.
What is the InChIKey of (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid?
The InChIKey is HNICUWMFWZBIFP-IRQZEAMPSA-N. The full InChI is InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1.
What are the key properties of (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid?
(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid has a molecular weight of 296.45 g/mol, XLogP of 4.86, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid is sourced from PubChem (CID 6443013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).