(E)-octadec-9-enoic acid

C18H34O2 — CID 637517

IUPAC(E)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)O
InChIInChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+
InChIKeyZQPPMHVWECSIRJ-MDZDMXLPSA-N
MW282.47 g/mol
LogP6.11
Rot. Bonds15

About (E)-octadec-9-enoic acid

(E)-octadec-9-enoic acid (PubChem CID 637517) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is (E)-octadec-9-enoic acid.

Molecular Properties

Compound Name(E)-octadec-9-enoic acid
PubChem CID637517
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Name(E)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)O
InChIInChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+
InChIKeyZQPPMHVWECSIRJ-MDZDMXLPSA-N
XLogP6.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-octadec-9-enoic acid?
The IUPAC name of (E)-octadec-9-enoic acid (CID 637517) is (E)-octadec-9-enoic acid.
What is the SMILES notation for (E)-octadec-9-enoic acid?
The canonical SMILES for (E)-octadec-9-enoic acid is CCCCCCCC/C=C/CCCCCCCC(=O)O.
What is the InChIKey of (E)-octadec-9-enoic acid?
The InChIKey is ZQPPMHVWECSIRJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+.
What are the key properties of (E)-octadec-9-enoic acid?
(E)-octadec-9-enoic acid has a molecular weight of 282.47 g/mol, XLogP of 6.11, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-octadec-9-enoic acid is sourced from PubChem (CID 637517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).