3-chloro-5-octyloxolan-2-one

C12H21ClO2 — CID 3017732

IUPAC3-chloro-5-octyloxolan-2-one
SMILESCCCCCCCCC1CC(Cl)C(=O)O1
InChIInChI=1S/C12H21ClO2/c1-2-3-4-5-6-7-8-10-9-11(13)12(14)15-10/h10-11H,2-9H2,1H3
InChIKeyZOXNPTSGQCZQGA-UHFFFAOYSA-N
MW232.75 g/mol
LogP3.66
Rot. Bonds7

About 3-chloro-5-octyloxolan-2-one

3-chloro-5-octyloxolan-2-one (PubChem CID 3017732) has the molecular formula C12H21ClO2 and a molecular weight of 232.75 g/mol. Its IUPAC name is 3-chloro-5-octyloxolan-2-one.

Molecular Properties

Compound Name3-chloro-5-octyloxolan-2-one
PubChem CID3017732
Molecular FormulaC12H21ClO2
Molecular Weight232.75 g/mol
Exact Mass232.12
IUPAC Name3-chloro-5-octyloxolan-2-one
SMILESCCCCCCCCC1CC(Cl)C(=O)O1
InChIInChI=1S/C12H21ClO2/c1-2-3-4-5-6-7-8-10-9-11(13)12(14)15-10/h10-11H,2-9H2,1H3
InChIKeyZOXNPTSGQCZQGA-UHFFFAOYSA-N
XLogP3.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.75
LogP ≤ 53.66
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

(3S,5R)-5-butyl-3-chlorooxolan-2-one
CID 92951740
5-hexyl-3-hydroxyoxolan-2-one
CID 14303265
(3R,4R)-3,4-dihydroxy-6-nonyloxan-2-one
CID 162965017
(3S,5S)-5-decyl-3-(2-hydroxyethyl)oxolan-2-one
CID 162927277
3-hexyl-4-hydroxy-6-undecyloxan-2-one
CID 10665857
4-dodecyloxetan-2-one
CID 90110174
2-oxo-5-pentyloxolane-3-carboxylic acid
CID 131751115
[(3R,4R,6S)-3-hexyl-2-oxo-6-undecyloxan-4-yl] acetate
CID 11090576
(3S,5S)-3-phenyl-5-tridecyloxolan-2-one
CID 10860874
(3S)-3-amino-5-butyloxolan-2-one
CID 23562305
(3S,5S)-3-amino-5-butyloxolan-2-one
CID 45082203
(4R,6R)-4-(iodomethyl)-6-tridecyl-1,3-dioxan-2-one
CID 46830433

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-octyloxolan-2-one?
The IUPAC name of 3-chloro-5-octyloxolan-2-one (CID 3017732) is 3-chloro-5-octyloxolan-2-one.
What is the SMILES notation for 3-chloro-5-octyloxolan-2-one?
The canonical SMILES for 3-chloro-5-octyloxolan-2-one is CCCCCCCCC1CC(Cl)C(=O)O1.
What is the InChIKey of 3-chloro-5-octyloxolan-2-one?
The InChIKey is ZOXNPTSGQCZQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClO2/c1-2-3-4-5-6-7-8-10-9-11(13)12(14)15-10/h10-11H,2-9H2,1H3.
What are the key properties of 3-chloro-5-octyloxolan-2-one?
3-chloro-5-octyloxolan-2-one has a molecular weight of 232.75 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-octyloxolan-2-one is sourced from PubChem (CID 3017732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).