(13E)-octadeca-13,17-dien-9,11-diynoic acid

C18H24O2 — CID 10355900

IUPAC(13E)-octadeca-13,17-dien-9,11-diynoic acid
SMILESC=CCC/C=C/C#CC#CCCCCCCCC(=O)O
InChIInChI=1S/C18H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2,5-6H,1,3-4,11-17H2,(H,19,20)/b6-5+
InChIKeyGYLJVPBWGZUNMB-AATRIKPKSA-N
MW272.39 g/mol
LogP4.33
Rot. Bonds10

About (13E)-octadeca-13,17-dien-9,11-diynoic acid

(13E)-octadeca-13,17-dien-9,11-diynoic acid (PubChem CID 10355900) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (13E)-octadeca-13,17-dien-9,11-diynoic acid.

Molecular Properties

Compound Name(13E)-octadeca-13,17-dien-9,11-diynoic acid
PubChem CID10355900
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name(13E)-octadeca-13,17-dien-9,11-diynoic acid
SMILESC=CCC/C=C/C#CC#CCCCCCCCC(=O)O
InChIInChI=1S/C18H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2,5-6H,1,3-4,11-17H2,(H,19,20)/b6-5+
InChIKeyGYLJVPBWGZUNMB-AATRIKPKSA-N
XLogP4.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.33
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (13E)-octadeca-13,17-dien-9,11-diynoic acid?
The IUPAC name of (13E)-octadeca-13,17-dien-9,11-diynoic acid (CID 10355900) is (13E)-octadeca-13,17-dien-9,11-diynoic acid.
What is the SMILES notation for (13E)-octadeca-13,17-dien-9,11-diynoic acid?
The canonical SMILES for (13E)-octadeca-13,17-dien-9,11-diynoic acid is C=CCC/C=C/C#CC#CCCCCCCCC(=O)O.
What is the InChIKey of (13E)-octadeca-13,17-dien-9,11-diynoic acid?
The InChIKey is GYLJVPBWGZUNMB-AATRIKPKSA-N. The full InChI is InChI=1S/C18H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2,5-6H,1,3-4,11-17H2,(H,19,20)/b6-5+.
What are the key properties of (13E)-octadeca-13,17-dien-9,11-diynoic acid?
(13E)-octadeca-13,17-dien-9,11-diynoic acid has a molecular weight of 272.39 g/mol, XLogP of 4.33, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-octadeca-13,17-dien-9,11-diynoic acid is sourced from PubChem (CID 10355900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).