(3S,5R)-5-butyl-3-chlorooxolan-2-one

C8H13ClO2 — CID 92951740

IUPAC(3S,5R)-5-butyl-3-chlorooxolan-2-one
SMILESCCCC[C@@H]1C[C@H](Cl)C(=O)O1
InChIInChI=1S/C8H13ClO2/c1-2-3-4-6-5-7(9)8(10)11-6/h6-7H,2-5H2,1H3/t6-,7+/m1/s1
InChIKeyJRJNBIWGQOPZJU-RQJHMYQMSA-N
MW176.64 g/mol
LogP2.10
Rot. Bonds3

About (3S,5R)-5-butyl-3-chlorooxolan-2-one

(3S,5R)-5-butyl-3-chlorooxolan-2-one (PubChem CID 92951740) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is (3S,5R)-5-butyl-3-chlorooxolan-2-one.

Molecular Properties

Compound Name(3S,5R)-5-butyl-3-chlorooxolan-2-one
PubChem CID92951740
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Name(3S,5R)-5-butyl-3-chlorooxolan-2-one
SMILESCCCC[C@@H]1C[C@H](Cl)C(=O)O1
InChIInChI=1S/C8H13ClO2/c1-2-3-4-6-5-7(9)8(10)11-6/h6-7H,2-5H2,1H3/t6-,7+/m1/s1
InChIKeyJRJNBIWGQOPZJU-RQJHMYQMSA-N
XLogP2.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.64
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,5R)-5-butyl-3-chlorooxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-5-octyloxolan-2-one
CID 3017732
(3S,5S)-3-amino-5-butyloxolan-2-one
CID 45082203
(3S)-3-amino-5-butyloxolan-2-one
CID 23562305
5-hexyl-3-hydroxyoxolan-2-one
CID 14303265
(3R,5R)-5-butyl-3-phenyloxolan-2-one
CID 14968658
2-oxo-5-pentyloxolane-3-carboxylic acid
CID 131751115
(3R,4R)-3,4-dihydroxy-6-nonyloxan-2-one
CID 162965017
(3R,5S)-5-butyl-3-(4-hydroxyphenyl)oxolan-2-one
CID 139603112
(3S,5S)-5-decyl-3-(2-hydroxyethyl)oxolan-2-one
CID 162927277
3-hexyl-4-hydroxy-6-undecyloxan-2-one
CID 10665857
3-butyloxiran-2-one
CID 18762090
[(3R,4R,6S)-3-hexyl-2-oxo-6-undecyloxan-4-yl] acetate
CID 11090576

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-butyl-3-chlorooxolan-2-one?
The IUPAC name of (3S,5R)-5-butyl-3-chlorooxolan-2-one (CID 92951740) is (3S,5R)-5-butyl-3-chlorooxolan-2-one.
What is the SMILES notation for (3S,5R)-5-butyl-3-chlorooxolan-2-one?
The canonical SMILES for (3S,5R)-5-butyl-3-chlorooxolan-2-one is CCCC[C@@H]1C[C@H](Cl)C(=O)O1.
What is the InChIKey of (3S,5R)-5-butyl-3-chlorooxolan-2-one?
The InChIKey is JRJNBIWGQOPZJU-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-2-3-4-6-5-7(9)8(10)11-6/h6-7H,2-5H2,1H3/t6-,7+/m1/s1.
What are the key properties of (3S,5R)-5-butyl-3-chlorooxolan-2-one?
(3S,5R)-5-butyl-3-chlorooxolan-2-one has a molecular weight of 176.64 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-butyl-3-chlorooxolan-2-one is sourced from PubChem (CID 92951740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).