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

C9H13ClO2 — CID 11030584

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

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

5-(3-chloropropyl)-3,5-dimethylfuran-2-one (PubChem CID 11030584) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is 5-(3-chloropropyl)-3,5-dimethylfuran-2-one.

Molecular Properties

Compound Name5-(3-chloropropyl)-3,5-dimethylfuran-2-one
PubChem CID11030584
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Name5-(3-chloropropyl)-3,5-dimethylfuran-2-one
SMILESCC1=CC(C)(CCCCl)OC1=O
InChIInChI=1S/C9H13ClO2/c1-7-6-9(2,4-3-5-10)12-8(7)11/h6H,3-5H2,1-2H3
InChIKeyHASCCMZSJNHABS-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

tert-butyl (E)-7-chlorohept-2-enoate
CID 15346814
3-(Chloromethyl)-1-oxaspiro[4.5]dec-3-en-2-one
CID 25139262
Tert-butyl 5-chloro-2-ethylidenepentanoate
CID 91174668
Tert-butyl 2-(chloromethyl)hex-2-enoate
CID 140030654
Tert-butyl 2-(chloromethyl)pent-2-enoate
CID 140030721
tert-butyl (Z)-6-chloro-3,5-dimethylhex-2-enoate
CID 142038410
Tert-butyl 2-(2-chloroethyl)but-2-enoate
CID 174963098
CID 176901712
CID 176901712
2-(3-chloropropyl)-2-methyl-3H-pyran-6-one
CID 10954310
5-(3-Chloropropyl)-5-methylfuran-2-one
CID 10997553
2-(2-chloroethyl)-2-methyl-3H-pyran-6-one
CID 11062914
5-(3-Chloropropyl)-4,5-dimethylfuran-2-one
CID 11116811

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloropropyl)-3,5-dimethylfuran-2-one?
The IUPAC name of 5-(3-chloropropyl)-3,5-dimethylfuran-2-one (CID 11030584) is 5-(3-chloropropyl)-3,5-dimethylfuran-2-one.
What is the SMILES notation for 5-(3-chloropropyl)-3,5-dimethylfuran-2-one?
The canonical SMILES for 5-(3-chloropropyl)-3,5-dimethylfuran-2-one is CC1=CC(C)(CCCCl)OC1=O.
What is the InChIKey of 5-(3-chloropropyl)-3,5-dimethylfuran-2-one?
The InChIKey is HASCCMZSJNHABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO2/c1-7-6-9(2,4-3-5-10)12-8(7)11/h6H,3-5H2,1-2H3.
What are the key properties of 5-(3-chloropropyl)-3,5-dimethylfuran-2-one?
5-(3-chloropropyl)-3,5-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)-3,5-dimethylfuran-2-one is sourced from PubChem (CID 11030584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).