(E)-octadec-11-en-9-ynoic acid

C18H30O2 — CID 5312688

IUPAC(E)-octadec-11-en-9-ynoic acid
SMILESCCCCCC/C=C/C#CCCCCCCCC(=O)O
InChIInChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,11-17H2,1H3,(H,19,20)/b8-7+
InChIKeyVENIIVIRETXKSV-BQYQJAHWSA-N
MW278.44 g/mol
LogP5.33
Rot. Bonds12

About (E)-octadec-11-en-9-ynoic acid

(E)-octadec-11-en-9-ynoic acid (PubChem CID 5312688) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (E)-octadec-11-en-9-ynoic acid.

Molecular Properties

Compound Name(E)-octadec-11-en-9-ynoic acid
PubChem CID5312688
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(E)-octadec-11-en-9-ynoic acid
SMILESCCCCCC/C=C/C#CCCCCCCCC(=O)O
InChIInChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,11-17H2,1H3,(H,19,20)/b8-7+
InChIKeyVENIIVIRETXKSV-BQYQJAHWSA-N
XLogP5.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (E)-octadec-11-en-9-ynoic acid?
The IUPAC name of (E)-octadec-11-en-9-ynoic acid (CID 5312688) is (E)-octadec-11-en-9-ynoic acid.
What is the SMILES notation for (E)-octadec-11-en-9-ynoic acid?
The canonical SMILES for (E)-octadec-11-en-9-ynoic acid is CCCCCC/C=C/C#CCCCCCCCC(=O)O.
What is the InChIKey of (E)-octadec-11-en-9-ynoic acid?
The InChIKey is VENIIVIRETXKSV-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,11-17H2,1H3,(H,19,20)/b8-7+.
What are the key properties of (E)-octadec-11-en-9-ynoic acid?
(E)-octadec-11-en-9-ynoic acid has a molecular weight of 278.44 g/mol, XLogP of 5.33, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-octadec-11-en-9-ynoic acid is sourced from PubChem (CID 5312688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).