(6E,9E,12E)-octadeca-6,9,12-trienoyl chloride

C18H29ClO — CID 18544532

IUPAC(6E,9E,12E)-octadeca-6,9,12-trienoyl chloride
SMILESCCCCC/C=C/C/C=C/C/C=C/CCCCC(=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/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3/b7-6+,10-9+,13-12+
InChIKeyMAAVGFJWXMUHAT-YHTMAJSVSA-N
MW296.88 g/mol
LogP6.34
Rot. Bonds13

About (6E,9E,12E)-octadeca-6,9,12-trienoyl chloride

(6E,9E,12E)-octadeca-6,9,12-trienoyl chloride (PubChem CID 18544532) has the molecular formula C18H29ClO and a molecular weight of 296.88 g/mol. Its IUPAC name is (6E,9E,12E)-octadeca-6,9,12-trienoyl chloride.

Molecular Properties

Compound Name(6E,9E,12E)-octadeca-6,9,12-trienoyl chloride
PubChem CID18544532
Molecular FormulaC18H29ClO
Molecular Weight296.88 g/mol
Exact Mass296.19
IUPAC Name(6E,9E,12E)-octadeca-6,9,12-trienoyl chloride
SMILESCCCCC/C=C/C/C=C/C/C=C/CCCCC(=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/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3/b7-6+,10-9+,13-12+
InChIKeyMAAVGFJWXMUHAT-YHTMAJSVSA-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 (6E,9E,12E)-octadeca-6,9,12-trienoyl chloride?
The IUPAC name of (6E,9E,12E)-octadeca-6,9,12-trienoyl chloride (CID 18544532) is (6E,9E,12E)-octadeca-6,9,12-trienoyl chloride.
What is the SMILES notation for (6E,9E,12E)-octadeca-6,9,12-trienoyl chloride?
The canonical SMILES for (6E,9E,12E)-octadeca-6,9,12-trienoyl chloride is CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)Cl.
What is the InChIKey of (6E,9E,12E)-octadeca-6,9,12-trienoyl chloride?
The InChIKey is MAAVGFJWXMUHAT-YHTMAJSVSA-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/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3/b7-6+,10-9+,13-12+.
What are the key properties of (6E,9E,12E)-octadeca-6,9,12-trienoyl chloride?
(6E,9E,12E)-octadeca-6,9,12-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 (6E,9E,12E)-octadeca-6,9,12-trienoyl chloride is sourced from PubChem (CID 18544532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).