4-chlorobutyl (9Z,12Z)-octadeca-9,12-dienoate

C22H39ClO2 — CID 170743339

IUPAC4-chlorobutyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCl
InChIInChI=1S/C22H39ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)25-21-18-17-20-23/h6-7,9-10H,2-5,8,11-21H2,1H3/b7-6-,10-9-
InChIKeyUQLYXGXKRDHRGS-HZJYTTRNSA-N
MW371.01 g/mol
LogP7.36
Rot. Bonds18

About 4-chlorobutyl (9Z,12Z)-octadeca-9,12-dienoate

4-chlorobutyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 170743339) has the molecular formula C22H39ClO2 and a molecular weight of 371.01 g/mol. Its IUPAC name is 4-chlorobutyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name4-chlorobutyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID170743339
Molecular FormulaC22H39ClO2
Molecular Weight371.01 g/mol
Exact Mass370.26
IUPAC Name4-chlorobutyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCl
InChIInChI=1S/C22H39ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)25-21-18-17-20-23/h6-7,9-10H,2-5,8,11-21H2,1H3/b7-6-,10-9-
InChIKeyUQLYXGXKRDHRGS-HZJYTTRNSA-N
XLogP7.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.01
LogP ≤ 57.36
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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Related Compounds

hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
tricosyl octadeca-9,12-dienoate
CID 162927514
tetradecyl octadeca-9,12-dienoate
CID 54019508
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 6437641
henicosyl icosa-5,8,11,14-tetraenoate
CID 174050726
[(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 91750339
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate
CID 56935960
decyl octadeca-9,12,15-trienoate
CID 54331899
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
CID 56935933

Frequently Asked Questions

What is the IUPAC name of 4-chlorobutyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 4-chlorobutyl (9Z,12Z)-octadeca-9,12-dienoate (CID 170743339) is 4-chlorobutyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 4-chlorobutyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 4-chlorobutyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCl.
What is the InChIKey of 4-chlorobutyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is UQLYXGXKRDHRGS-HZJYTTRNSA-N. The full InChI is InChI=1S/C22H39ClO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)25-21-18-17-20-23/h6-7,9-10H,2-5,8,11-21H2,1H3/b7-6-,10-9-.
What are the key properties of 4-chlorobutyl (9Z,12Z)-octadeca-9,12-dienoate?
4-chlorobutyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 371.01 g/mol, XLogP of 7.36, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 170743339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).