1-chloropropyl octadeca-9,12,15-trienoate

C21H35ClO2 — CID 54375305

IUPAC1-chloropropyl octadeca-9,12,15-trienoate
SMILESCCC=CCC=CCC=CCCCCCCCC(=O)OC(Cl)CC
InChIInChI=1S/C21H35ClO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)24-20(22)4-2/h5-6,8-9,11-12,20H,3-4,7,10,13-19H2,1-2H3
InChIKeyUWBMQKSYGXUHET-UHFFFAOYSA-N
MW354.96 g/mol
LogP7.09
Rot. Bonds15

About 1-chloropropyl octadeca-9,12,15-trienoate

1-chloropropyl octadeca-9,12,15-trienoate (PubChem CID 54375305) has the molecular formula C21H35ClO2 and a molecular weight of 354.96 g/mol. Its IUPAC name is 1-chloropropyl octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name1-chloropropyl octadeca-9,12,15-trienoate
PubChem CID54375305
Molecular FormulaC21H35ClO2
Molecular Weight354.96 g/mol
Exact Mass354.23
IUPAC Name1-chloropropyl octadeca-9,12,15-trienoate
SMILESCCC=CCC=CCC=CCCCCCCCC(=O)OC(Cl)CC
InChIInChI=1S/C21H35ClO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)24-20(22)4-2/h5-6,8-9,11-12,20H,3-4,7,10,13-19H2,1-2H3
InChIKeyUWBMQKSYGXUHET-UHFFFAOYSA-N
XLogP7.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.96
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloropropyl octadeca-9,12,15-trienoate?
The IUPAC name of 1-chloropropyl octadeca-9,12,15-trienoate (CID 54375305) is 1-chloropropyl octadeca-9,12,15-trienoate.
What is the SMILES notation for 1-chloropropyl octadeca-9,12,15-trienoate?
The canonical SMILES for 1-chloropropyl octadeca-9,12,15-trienoate is CCC=CCC=CCC=CCCCCCCCC(=O)OC(Cl)CC.
What is the InChIKey of 1-chloropropyl octadeca-9,12,15-trienoate?
The InChIKey is UWBMQKSYGXUHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35ClO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)24-20(22)4-2/h5-6,8-9,11-12,20H,3-4,7,10,13-19H2,1-2H3.
What are the key properties of 1-chloropropyl octadeca-9,12,15-trienoate?
1-chloropropyl octadeca-9,12,15-trienoate has a molecular weight of 354.96 g/mol, XLogP of 7.09, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropyl octadeca-9,12,15-trienoate is sourced from PubChem (CID 54375305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).