(9E,12E)-octadeca-9,12-dienoyl chloride

C18H31ClO — CID 5365578

IUPAC(9E,12E)-octadeca-9,12-dienoyl chloride
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)Cl
InChIInChI=1S/C18H31ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3/b7-6+,10-9+
InChIKeyFBWMYSQUTZRHAT-AVQMFFATSA-N
MW298.90 g/mol
LogP6.57
Rot. Bonds14

About (9E,12E)-octadeca-9,12-dienoyl chloride

(9E,12E)-octadeca-9,12-dienoyl chloride (PubChem CID 5365578) has the molecular formula C18H31ClO and a molecular weight of 298.90 g/mol. Its IUPAC name is (9E,12E)-octadeca-9,12-dienoyl chloride.

Molecular Properties

Compound Name(9E,12E)-octadeca-9,12-dienoyl chloride
PubChem CID5365578
Molecular FormulaC18H31ClO
Molecular Weight298.90 g/mol
Exact Mass298.21
IUPAC Name(9E,12E)-octadeca-9,12-dienoyl chloride
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)Cl
InChIInChI=1S/C18H31ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3/b7-6+,10-9+
InChIKeyFBWMYSQUTZRHAT-AVQMFFATSA-N
XLogP6.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.90
LogP ≤ 56.57
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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Related Compounds

10-Undecenoyl chloride
CID 38042
Oleoyl chloride
CID 5364783
Linoleoyl chloride
CID 9817754
(9Z,12Z,15Z)-9,12,15-Octadecatrienoyl chloride
CID 6436844
8-Methyl-6-nonenoyl chloride
CID 6442332
Erucoyl chloride
CID 5364502
Octadec-11-enoyl Chloride
CID 4245417
gamma-Linolenoyl Chloride
CID 11770936
9-Octadecenoyl chloride
CID 66987
Octadeca-9,12-dienoyl chloride
CID 98987
Elaidoyl chloride
CID 5702750
9-Decenoyl chloride
CID 11084623

Frequently Asked Questions

What is the IUPAC name of (9E,12E)-octadeca-9,12-dienoyl chloride?
The IUPAC name of (9E,12E)-octadeca-9,12-dienoyl chloride (CID 5365578) is (9E,12E)-octadeca-9,12-dienoyl chloride.
What is the SMILES notation for (9E,12E)-octadeca-9,12-dienoyl chloride?
The canonical SMILES for (9E,12E)-octadeca-9,12-dienoyl chloride is CCCCC/C=C/C/C=C/CCCCCCCC(=O)Cl.
What is the InChIKey of (9E,12E)-octadeca-9,12-dienoyl chloride?
The InChIKey is FBWMYSQUTZRHAT-AVQMFFATSA-N. The full InChI is InChI=1S/C18H31ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3/b7-6+,10-9+.
What are the key properties of (9E,12E)-octadeca-9,12-dienoyl chloride?
(9E,12E)-octadeca-9,12-dienoyl chloride has a molecular weight of 298.90 g/mol, XLogP of 6.57, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9E,12E)-octadeca-9,12-dienoyl chloride is sourced from PubChem (CID 5365578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).