(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl chloride

C18H29ClO — CID 6436844

IUPAC(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl chloride
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)Cl
InChIInChI=1S/C18H29ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3/b4-3-,7-6-,10-9-
InChIKeyMRKXCQPDRPTZCG-PDBXOOCHSA-N
MW296.88 g/mol
LogP6.34
Rot. Bonds13

About (9Z,12Z,15Z)-octadeca-9,12,15-trienoyl chloride

(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl chloride (PubChem CID 6436844) has the molecular formula C18H29ClO and a molecular weight of 296.88 g/mol. Its IUPAC name is (9Z,12Z,15Z)-octadeca-9,12,15-trienoyl chloride.

Molecular Properties

Compound Name(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl chloride
PubChem CID6436844
Molecular FormulaC18H29ClO
Molecular Weight296.88 g/mol
Exact Mass296.19
IUPAC Name(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl chloride
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)Cl
InChIInChI=1S/C18H29ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3/b4-3-,7-6-,10-9-
InChIKeyMRKXCQPDRPTZCG-PDBXOOCHSA-N
XLogP6.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.88
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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 (9Z,12Z,15Z)-octadeca-9,12,15-trienoyl chloride?
The IUPAC name of (9Z,12Z,15Z)-octadeca-9,12,15-trienoyl chloride (CID 6436844) is (9Z,12Z,15Z)-octadeca-9,12,15-trienoyl chloride.
What is the SMILES notation for (9Z,12Z,15Z)-octadeca-9,12,15-trienoyl chloride?
The canonical SMILES for (9Z,12Z,15Z)-octadeca-9,12,15-trienoyl chloride is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)Cl.
What is the InChIKey of (9Z,12Z,15Z)-octadeca-9,12,15-trienoyl chloride?
The InChIKey is MRKXCQPDRPTZCG-PDBXOOCHSA-N. The full InChI is InChI=1S/C18H29ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3/b4-3-,7-6-,10-9-.
What are the key properties of (9Z,12Z,15Z)-octadeca-9,12,15-trienoyl chloride?
(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl chloride has a molecular weight of 296.88 g/mol, XLogP of 6.34, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z,15Z)-octadeca-9,12,15-trienoyl chloride is sourced from PubChem (CID 6436844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).