3-butyl-5-(chloromethyl)oxolan-2-one

C9H15ClO2 — CID 12007661

IUPAC3-butyl-5-(chloromethyl)oxolan-2-one
SMILESCCCCC1CC(CCl)OC1=O
InChIInChI=1S/C9H15ClO2/c1-2-3-4-7-5-8(6-10)12-9(7)11/h7-8H,2-6H2,1H3
InChIKeyJTFDVMGNWKYNCV-UHFFFAOYSA-N
MW190.67 g/mol
LogP2.35
Rot. Bonds4

About 3-butyl-5-(chloromethyl)oxolan-2-one

3-butyl-5-(chloromethyl)oxolan-2-one (PubChem CID 12007661) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is 3-butyl-5-(chloromethyl)oxolan-2-one.

Molecular Properties

Compound Name3-butyl-5-(chloromethyl)oxolan-2-one
PubChem CID12007661
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Name3-butyl-5-(chloromethyl)oxolan-2-one
SMILESCCCCC1CC(CCl)OC1=O
InChIInChI=1S/C9H15ClO2/c1-2-3-4-7-5-8(6-10)12-9(7)11/h7-8H,2-6H2,1H3
InChIKeyJTFDVMGNWKYNCV-UHFFFAOYSA-N
XLogP2.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
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

5-(2,2-Dichloro-ethyl)-3-methyl-dihydro-furan-2-one
CID 15748897
5-Butyl-3-chlorodihydrofuran-2(3H)-one
CID 3021429
Ethyl alpha-chlorocyclopentylacetate
CID 62225473
5-(Chloromethyl)-3-propan-2-yloxolan-2-one
CID 101350644
(4R)-3-chloro-4-(chloromethyl)-5-(2-methylpropyl)oxolan-2-one
CID 134972126
(4R,5S)-3,3-dichloro-4-(chloromethyl)-5-propan-2-yloxolan-2-one
CID 134985680
3-Chloro-5-hexyl-3-methyldihydrofuran-2(3H)-one
CID 3018666
cis-3-Chlorodihydro-5-octylfuran-2(3H)-one
CID 12411406
trans-3-Chlorodihydro-5-octylfuran-2(3H)-one
CID 12411407
(3S,5R)-3-chloro-5-octyloxolan-2-one
CID 21149512
3-Chlorohexahydro-3H-benzofuran-2-one
CID 25076554
(3S,5S)-3-chloro-5-octyloxolan-2-one
CID 57352479

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-(chloromethyl)oxolan-2-one?
The IUPAC name of 3-butyl-5-(chloromethyl)oxolan-2-one (CID 12007661) is 3-butyl-5-(chloromethyl)oxolan-2-one.
What is the SMILES notation for 3-butyl-5-(chloromethyl)oxolan-2-one?
The canonical SMILES for 3-butyl-5-(chloromethyl)oxolan-2-one is CCCCC1CC(CCl)OC1=O.
What is the InChIKey of 3-butyl-5-(chloromethyl)oxolan-2-one?
The InChIKey is JTFDVMGNWKYNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClO2/c1-2-3-4-7-5-8(6-10)12-9(7)11/h7-8H,2-6H2,1H3.
What are the key properties of 3-butyl-5-(chloromethyl)oxolan-2-one?
3-butyl-5-(chloromethyl)oxolan-2-one has a molecular weight of 190.67 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-(chloromethyl)oxolan-2-one is sourced from PubChem (CID 12007661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).