(10E,14Z)-9-hydroxyoctadeca-10,14-dien-12-ynoic acid

C18H28O3 — CID 5312835

IUPAC(10E,14Z)-9-hydroxyoctadeca-10,14-dien-12-ynoic acid
SMILESCCC/C=C\C#C/C=C/C(O)CCCCCCCC(=O)O
InChIInChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h4-5,11,14,17,19H,2-3,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b5-4-,14-11+
InChIKeyDFVZVNJGUDAZDP-UZWKOAOVSA-N
MW292.42 g/mol
LogP4.08
Rot. Bonds11

About (10E,14Z)-9-hydroxyoctadeca-10,14-dien-12-ynoic acid

(10E,14Z)-9-hydroxyoctadeca-10,14-dien-12-ynoic acid (PubChem CID 5312835) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is (10E,14Z)-9-hydroxyoctadeca-10,14-dien-12-ynoic acid.

Molecular Properties

Compound Name(10E,14Z)-9-hydroxyoctadeca-10,14-dien-12-ynoic acid
PubChem CID5312835
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name(10E,14Z)-9-hydroxyoctadeca-10,14-dien-12-ynoic acid
SMILESCCC/C=C\C#C/C=C/C(O)CCCCCCCC(=O)O
InChIInChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h4-5,11,14,17,19H,2-3,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b5-4-,14-11+
InChIKeyDFVZVNJGUDAZDP-UZWKOAOVSA-N
XLogP4.08
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10E,14Z)-9-hydroxyoctadeca-10,14-dien-12-ynoic acid?
The IUPAC name of (10E,14Z)-9-hydroxyoctadeca-10,14-dien-12-ynoic acid (CID 5312835) is (10E,14Z)-9-hydroxyoctadeca-10,14-dien-12-ynoic acid.
What is the SMILES notation for (10E,14Z)-9-hydroxyoctadeca-10,14-dien-12-ynoic acid?
The canonical SMILES for (10E,14Z)-9-hydroxyoctadeca-10,14-dien-12-ynoic acid is CCC/C=C\C#C/C=C/C(O)CCCCCCCC(=O)O.
What is the InChIKey of (10E,14Z)-9-hydroxyoctadeca-10,14-dien-12-ynoic acid?
The InChIKey is DFVZVNJGUDAZDP-UZWKOAOVSA-N. The full InChI is InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h4-5,11,14,17,19H,2-3,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b5-4-,14-11+.
What are the key properties of (10E,14Z)-9-hydroxyoctadeca-10,14-dien-12-ynoic acid?
(10E,14Z)-9-hydroxyoctadeca-10,14-dien-12-ynoic acid has a molecular weight of 292.42 g/mol, XLogP of 4.08, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10E,14Z)-9-hydroxyoctadeca-10,14-dien-12-ynoic acid is sourced from PubChem (CID 5312835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).