5-(3-chloropropyl)-4,5-dimethylfuran-2-one

C9H13ClO2 — CID 11116811

IUPAC5-(3-chloropropyl)-4,5-dimethylfuran-2-one
SMILESCC1=CC(=O)OC1(C)CCCCl
InChIInChI=1S/C9H13ClO2/c1-7-6-8(11)12-9(7,2)4-3-5-10/h6H,3-5H2,1-2H3
InChIKeyQHEWEFDPQJCRCB-UHFFFAOYSA-N
MW188.65 g/mol
LogP2.27
Rot. Bonds3

About 5-(3-chloropropyl)-4,5-dimethylfuran-2-one

5-(3-chloropropyl)-4,5-dimethylfuran-2-one (PubChem CID 11116811) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is 5-(3-chloropropyl)-4,5-dimethylfuran-2-one.

Molecular Properties

Compound Name5-(3-chloropropyl)-4,5-dimethylfuran-2-one
PubChem CID11116811
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Name5-(3-chloropropyl)-4,5-dimethylfuran-2-one
SMILESCC1=CC(=O)OC1(C)CCCCl
InChIInChI=1S/C9H13ClO2/c1-7-6-8(11)12-9(7,2)4-3-5-10/h6H,3-5H2,1-2H3
InChIKeyQHEWEFDPQJCRCB-UHFFFAOYSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.65
LogP ≤ 52.27
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-(Chloromethyl)-1-oxaspiro[4.5]dec-3-en-2-one
CID 25139262
4,5-Ditert-butyl-5-chlorofuran-2-one
CID 348297
4-(Chloromethyl)-2-propan-2-yl-2,3-dihydropyran-6-one
CID 138691959
tert-butyl (Z)-6-chloro-3,5-dimethylhex-2-enoate
CID 142038410
CID 176901712
CID 176901712
Tert-butyl 7-chloro-3-(4-chlorobutyl)hept-2-enoate
CID 10335477
tert-butyl (Z)-7-chloro-4-(3-chloropropyl)hept-2-enoate
CID 10447192
2-methylbutan-2-yl (Z)-3-chlorooct-2-enoate
CID 10776855
2-(3-chloropropyl)-2-methyl-3H-pyran-6-one
CID 10954310
5-(3-Chloropropyl)-5-methylfuran-2-one
CID 10997553
5-(3-Chloropropyl)-3,5-dimethylfuran-2-one
CID 11030584
2-(2-chloroethyl)-2-methyl-3H-pyran-6-one
CID 11062914

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloropropyl)-4,5-dimethylfuran-2-one?
The IUPAC name of 5-(3-chloropropyl)-4,5-dimethylfuran-2-one (CID 11116811) is 5-(3-chloropropyl)-4,5-dimethylfuran-2-one.
What is the SMILES notation for 5-(3-chloropropyl)-4,5-dimethylfuran-2-one?
The canonical SMILES for 5-(3-chloropropyl)-4,5-dimethylfuran-2-one is CC1=CC(=O)OC1(C)CCCCl.
What is the InChIKey of 5-(3-chloropropyl)-4,5-dimethylfuran-2-one?
The InChIKey is QHEWEFDPQJCRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO2/c1-7-6-8(11)12-9(7,2)4-3-5-10/h6H,3-5H2,1-2H3.
What are the key properties of 5-(3-chloropropyl)-4,5-dimethylfuran-2-one?
5-(3-chloropropyl)-4,5-dimethylfuran-2-one has a molecular weight of 188.65 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloropropyl)-4,5-dimethylfuran-2-one is sourced from PubChem (CID 11116811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).