2-(3-chloropropyl)-3-methyl-2H-furan-5-one

C8H11ClO2 — CID 11769058

IUPAC2-(3-chloropropyl)-3-methyl-2H-furan-5-one
SMILESCC1=CC(=O)OC1CCCCl
InChIInChI=1S/C8H11ClO2/c1-6-5-8(10)11-7(6)3-2-4-9/h5,7H,2-4H2,1H3
InChIKeyGLGYPKVOKACFTB-UHFFFAOYSA-N
MW174.63 g/mol
LogP1.88
Rot. Bonds3

About 2-(3-chloropropyl)-3-methyl-2H-furan-5-one

2-(3-chloropropyl)-3-methyl-2H-furan-5-one (PubChem CID 11769058) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is 2-(3-chloropropyl)-3-methyl-2H-furan-5-one.

Molecular Properties

Compound Name2-(3-chloropropyl)-3-methyl-2H-furan-5-one
PubChem CID11769058
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Name2-(3-chloropropyl)-3-methyl-2H-furan-5-one
SMILESCC1=CC(=O)OC1CCCCl
InChIInChI=1S/C8H11ClO2/c1-6-5-8(10)11-7(6)3-2-4-9/h5,7H,2-4H2,1H3
InChIKeyGLGYPKVOKACFTB-UHFFFAOYSA-N
XLogP1.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 51.88
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

6-Chloro-3,7-dimethyl-2,7-octadienyl acetate
CID 6537011
2(5H)-Furanone, 4-methyl-5-(2-methyl-2-propenyl)-
CID 566082
[(E)-5-chloro-4-methylpent-3-en-2-yl] acetate
CID 12538455
cis-1-Acetoxy-4-chloro-2-cyclohexene
CID 11137633
2(5H)-Furanone, 3,4-dichloro-5-(2-methyl-2-propenyl)-
CID 11321712
cis-3-Acetoxy-6-chlorocyclohexene
CID 12936434
(4-Chlorocyclohex-2-en-1-yl) acetate
CID 12936435
(6-Chloro-3,7-dimethylocta-2,7-dienyl) acetate
CID 584614
(2Z)-6-Chloro-3,7-dimethyl-2,7-octadienol, acetate
CID 5372069
methyl (2E)-6-chloro-3,7-dimethylocta-2,7-dienoate
CID 11843211
methyl (E)-7-chloro-3-methylhept-2-enoate
CID 46934761
[(1R,4S)-4-chloro-3-methylcyclohex-2-en-1-yl] acetate
CID 130934636

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-3-methyl-2H-furan-5-one?
The IUPAC name of 2-(3-chloropropyl)-3-methyl-2H-furan-5-one (CID 11769058) is 2-(3-chloropropyl)-3-methyl-2H-furan-5-one.
What is the SMILES notation for 2-(3-chloropropyl)-3-methyl-2H-furan-5-one?
The canonical SMILES for 2-(3-chloropropyl)-3-methyl-2H-furan-5-one is CC1=CC(=O)OC1CCCCl.
What is the InChIKey of 2-(3-chloropropyl)-3-methyl-2H-furan-5-one?
The InChIKey is GLGYPKVOKACFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO2/c1-6-5-8(10)11-7(6)3-2-4-9/h5,7H,2-4H2,1H3.
What are the key properties of 2-(3-chloropropyl)-3-methyl-2H-furan-5-one?
2-(3-chloropropyl)-3-methyl-2H-furan-5-one has a molecular weight of 174.63 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-3-methyl-2H-furan-5-one is sourced from PubChem (CID 11769058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).