(4-chloro-3-methylbut-2-enyl) hexadecanoate

C21H39ClO2 — CID 54260574

IUPAC(4-chloro-3-methylbut-2-enyl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC=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
InChIKeyRDFBQUZYVWDJLN-UHFFFAOYSA-N
MW358.99 g/mol
LogP7.20
Rot. Bonds17

About (4-chloro-3-methylbut-2-enyl) hexadecanoate

(4-chloro-3-methylbut-2-enyl) hexadecanoate (PubChem CID 54260574) has the molecular formula C21H39ClO2 and a molecular weight of 358.99 g/mol. Its IUPAC name is (4-chloro-3-methylbut-2-enyl) hexadecanoate.

Molecular Properties

Compound Name(4-chloro-3-methylbut-2-enyl) hexadecanoate
PubChem CID54260574
Molecular FormulaC21H39ClO2
Molecular Weight358.99 g/mol
Exact Mass358.26
IUPAC Name(4-chloro-3-methylbut-2-enyl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC=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
InChIKeyRDFBQUZYVWDJLN-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylbut-2-enyl) hexadecanoate?
The IUPAC name of (4-chloro-3-methylbut-2-enyl) hexadecanoate (CID 54260574) is (4-chloro-3-methylbut-2-enyl) hexadecanoate.
What is the SMILES notation for (4-chloro-3-methylbut-2-enyl) hexadecanoate?
The canonical SMILES for (4-chloro-3-methylbut-2-enyl) hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC=C(C)CCl.
What is the InChIKey of (4-chloro-3-methylbut-2-enyl) hexadecanoate?
The InChIKey is RDFBQUZYVWDJLN-UHFFFAOYSA-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.
What are the key properties of (4-chloro-3-methylbut-2-enyl) hexadecanoate?
(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 (4-chloro-3-methylbut-2-enyl) hexadecanoate is sourced from PubChem (CID 54260574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).