[(E)-4-chloro-3-methylbut-2-enyl] hexadecanoate

C21H39ClO2 — CID 19933558

IUPAC[(E)-4-chloro-3-methylbut-2-enyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC/C=C(\C)CCl
InChIInChI=1S/C21H39ClO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(23)24-18-17-20(2)19-22/h17H,3-16,18-19H2,1-2H3/b20-17+
InChIKeyRDFBQUZYVWDJLN-LVZFUZTISA-N
MW358.99 g/mol
LogP7.20
Rot. Bonds17

About [(E)-4-chloro-3-methylbut-2-enyl] hexadecanoate

[(E)-4-chloro-3-methylbut-2-enyl] hexadecanoate (PubChem CID 19933558) has the molecular formula C21H39ClO2 and a molecular weight of 358.99 g/mol. Its IUPAC name is [(E)-4-chloro-3-methylbut-2-enyl] hexadecanoate.

Molecular Properties

Compound Name[(E)-4-chloro-3-methylbut-2-enyl] hexadecanoate
PubChem CID19933558
Molecular FormulaC21H39ClO2
Molecular Weight358.99 g/mol
Exact Mass358.26
IUPAC Name[(E)-4-chloro-3-methylbut-2-enyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC/C=C(\C)CCl
InChIInChI=1S/C21H39ClO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(23)24-18-17-20(2)19-22/h17H,3-16,18-19H2,1-2H3/b20-17+
InChIKeyRDFBQUZYVWDJLN-LVZFUZTISA-N
XLogP7.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.99
LogP ≤ 57.20
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

Octanoic acid, 3-methylbut-2-enyl ester
CID 531145
3-Methylbut-2-enyl dodecanoate
CID 10890892
Octanoic acid, 3-chloroprop-2-enyl ester
CID 5353148
Sebacic acid, di(3-methylbut-2-enyl) ester
CID 14917713
Sebacic acid, 3-methylbut-2-enyl propyl ester
CID 91694815
Sebacic acid, isobutyl 3-methylbut-2-enyl ester
CID 91694843
Succinic acid, 3-methylbut-2-en-1-yl 10-chlorodecyl ester
CID 91698621
Glutaric acid, 3-methylbut-2-en-1-yl 10-chlorodecyl ester
CID 91706452
Glutaric acid, 3-methylbut-2-en-1-yl 8-chlorooctyl ester
CID 91706455
Sebacic acid, butyl 3-methylbut-2-enyl ester
CID 91728751
Sebacic acid, hexyl 3-methylbut-2-enyl ester
CID 91728752
Sebacic acid, heptyl 3-methylbut-2-enyl ester
CID 91728753

Frequently Asked Questions

What is the IUPAC name of [(E)-4-chloro-3-methylbut-2-enyl] hexadecanoate?
The IUPAC name of [(E)-4-chloro-3-methylbut-2-enyl] hexadecanoate (CID 19933558) is [(E)-4-chloro-3-methylbut-2-enyl] hexadecanoate.
What is the SMILES notation for [(E)-4-chloro-3-methylbut-2-enyl] hexadecanoate?
The canonical SMILES for [(E)-4-chloro-3-methylbut-2-enyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC/C=C(\C)CCl.
What is the InChIKey of [(E)-4-chloro-3-methylbut-2-enyl] hexadecanoate?
The InChIKey is RDFBQUZYVWDJLN-LVZFUZTISA-N. The full InChI is InChI=1S/C21H39ClO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(23)24-18-17-20(2)19-22/h17H,3-16,18-19H2,1-2H3/b20-17+.
What are the key properties of [(E)-4-chloro-3-methylbut-2-enyl] hexadecanoate?
[(E)-4-chloro-3-methylbut-2-enyl] hexadecanoate has a molecular weight of 358.99 g/mol, XLogP of 7.20, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-chloro-3-methylbut-2-enyl] hexadecanoate is sourced from PubChem (CID 19933558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).