3-chlorobutyl butanoate

C8H15ClO2 — CID 11622436

IUPAC3-chlorobutyl butanoate
SMILESCCCC(=O)OCCC(C)Cl
InChIInChI=1S/C8H15ClO2/c1-3-4-8(10)11-6-5-7(2)9/h7H,3-6H2,1-2H3
InChIKeyKYYWBIXTSZYPIE-UHFFFAOYSA-N
MW178.66 g/mol
LogP2.35
Rot. Bonds5

About 3-chlorobutyl butanoate

3-chlorobutyl butanoate (PubChem CID 11622436) has the molecular formula C8H15ClO2 and a molecular weight of 178.66 g/mol. Its IUPAC name is 3-chlorobutyl butanoate.

Molecular Properties

Compound Name3-chlorobutyl butanoate
PubChem CID11622436
Molecular FormulaC8H15ClO2
Molecular Weight178.66 g/mol
Exact Mass178.08
IUPAC Name3-chlorobutyl butanoate
SMILESCCCC(=O)OCCC(C)Cl
InChIInChI=1S/C8H15ClO2/c1-3-4-8(10)11-6-5-7(2)9/h7H,3-6H2,1-2H3
InChIKeyKYYWBIXTSZYPIE-UHFFFAOYSA-N
XLogP2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.66
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chlorobutyl hexadecanoate
CID 10947996
5-chlorohexyl hexadecanoate
CID 10992404
2-butanoyloxyethyl butanoate;methane
CID 161018761
methane;propyl butanoate
CID 157187060
3-methylbutyl butanoate;2-methylpropanoic acid;propanoic acid
CID 135368703
[(3R)-3,7-dimethyloct-6-enyl] butanoate
CID 23616651
1-O-butyl 5-O-(2-chloropropyl) pentanedioate
CID 91708596
3-(disulfanyl)hexyl butanoate
CID 139761472
3-acetyloxypentyl butanoate
CID 57301002
[(2R)-4-carbonochloridoyloxybutan-2-yl] butanoate
CID 151730511
pentyl butanoate
CID 10890
(3-ethoxy-3-oxopropyl) butanoate
CID 86150326

Frequently Asked Questions

What is the IUPAC name of 3-chlorobutyl butanoate?
The IUPAC name of 3-chlorobutyl butanoate (CID 11622436) is 3-chlorobutyl butanoate.
What is the SMILES notation for 3-chlorobutyl butanoate?
The canonical SMILES for 3-chlorobutyl butanoate is CCCC(=O)OCCC(C)Cl.
What is the InChIKey of 3-chlorobutyl butanoate?
The InChIKey is KYYWBIXTSZYPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO2/c1-3-4-8(10)11-6-5-7(2)9/h7H,3-6H2,1-2H3.
What are the key properties of 3-chlorobutyl butanoate?
3-chlorobutyl butanoate has a molecular weight of 178.66 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobutyl butanoate is sourced from PubChem (CID 11622436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).