3-chlorobutyl hexadecanoate

C20H39ClO2 — CID 10947996

IUPAC3-chlorobutyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCC(C)Cl
InChIInChI=1S/C20H39ClO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22)23-18-17-19(2)21/h19H,3-18H2,1-2H3
InChIKeyDVZYTFZNXMUAKL-UHFFFAOYSA-N
MW346.98 g/mol
LogP7.03
Rot. Bonds17

About 3-chlorobutyl hexadecanoate

3-chlorobutyl hexadecanoate (PubChem CID 10947996) has the molecular formula C20H39ClO2 and a molecular weight of 346.98 g/mol. Its IUPAC name is 3-chlorobutyl hexadecanoate.

Molecular Properties

Compound Name3-chlorobutyl hexadecanoate
PubChem CID10947996
Molecular FormulaC20H39ClO2
Molecular Weight346.98 g/mol
Exact Mass346.26
IUPAC Name3-chlorobutyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCC(C)Cl
InChIInChI=1S/C20H39ClO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22)23-18-17-19(2)21/h19H,3-18H2,1-2H3
InChIKeyDVZYTFZNXMUAKL-UHFFFAOYSA-N
XLogP7.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.98
LogP ≤ 57.03
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'}

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Related Compounds

5-chlorohexyl hexadecanoate
CID 10992404
3-methylbutyl tetradecanoate;tetradecane
CID 174806569
3-methylbutyl nonadecanoate
CID 139899156
3-chlorobutyl butanoate
CID 11622436
3-methylheptyl octadecanoate
CID 174610316
bis(3-methyltetradecyl) hexanedioate
CID 177339640
6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate
CID 91713897
3-methylpentyl dodecanoate
CID 102295141
3,3-dihydroxypropyl octanoate
CID 57097906
3-methoxybutyl nonanoate
CID 91752113
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
2-henicosanoyloxyethyl henicosanoate
CID 54483902

Frequently Asked Questions

What is the IUPAC name of 3-chlorobutyl hexadecanoate?
The IUPAC name of 3-chlorobutyl hexadecanoate (CID 10947996) is 3-chlorobutyl hexadecanoate.
What is the SMILES notation for 3-chlorobutyl hexadecanoate?
The canonical SMILES for 3-chlorobutyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCCC(C)Cl.
What is the InChIKey of 3-chlorobutyl hexadecanoate?
The InChIKey is DVZYTFZNXMUAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39ClO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(22)23-18-17-19(2)21/h19H,3-18H2,1-2H3.
What are the key properties of 3-chlorobutyl hexadecanoate?
3-chlorobutyl hexadecanoate has a molecular weight of 346.98 g/mol, XLogP of 7.03, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobutyl hexadecanoate is sourced from PubChem (CID 10947996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).