5-(3-chloropropyl)-5-methylfuran-2-one

C8H11ClO2 — CID 10997553

IUPAC5-(3-chloropropyl)-5-methylfuran-2-one
SMILESCC1(CCCCl)C=CC(=O)O1
InChIInChI=1S/C8H11ClO2/c1-8(4-2-6-9)5-3-7(10)11-8/h3,5H,2,4,6H2,1H3
InChIKeyDVYPISBQEJDHHY-UHFFFAOYSA-N
MW174.63 g/mol
LogP1.88
Rot. Bonds3

About 5-(3-chloropropyl)-5-methylfuran-2-one

5-(3-chloropropyl)-5-methylfuran-2-one (PubChem CID 10997553) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is 5-(3-chloropropyl)-5-methylfuran-2-one.

Molecular Properties

Compound Name5-(3-chloropropyl)-5-methylfuran-2-one
PubChem CID10997553
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Name5-(3-chloropropyl)-5-methylfuran-2-one
SMILESCC1(CCCCl)C=CC(=O)O1
InChIInChI=1S/C8H11ClO2/c1-8(4-2-6-9)5-3-7(10)11-8/h3,5H,2,4,6H2,1H3
InChIKeyDVYPISBQEJDHHY-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

tert-butyl (E)-7-chlorohept-2-enoate
CID 15346814
tert-butyl (E)-5-chloropent-2-enoate
CID 13484265
tert-butyl (Z)-6-chloro-3,5-dimethylhex-2-enoate
CID 142038410
CID 176901712
CID 176901712
tert-butyl (Z)-7-chloro-4-(3-chloropropyl)hept-2-enoate
CID 10447192
2-(3-chloropropyl)-2-methyl-3H-pyran-6-one
CID 10954310
tert-butyl (E)-6-chlorohex-2-enoate
CID 10987389
5-(3-Chloropropyl)-3,5-dimethylfuran-2-one
CID 11030584
2-(2-chloroethyl)-2-methyl-3H-pyran-6-one
CID 11062914
5-(3-Chloropropyl)-4,5-dimethylfuran-2-one
CID 11116811
5-(4-Chlorobutyl)-5-methylfuran-2-one
CID 11830196
5-(5-Chloropentyl)-5-methylfuran-2-one
CID 11830502

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloropropyl)-5-methylfuran-2-one?
The IUPAC name of 5-(3-chloropropyl)-5-methylfuran-2-one (CID 10997553) is 5-(3-chloropropyl)-5-methylfuran-2-one.
What is the SMILES notation for 5-(3-chloropropyl)-5-methylfuran-2-one?
The canonical SMILES for 5-(3-chloropropyl)-5-methylfuran-2-one is CC1(CCCCl)C=CC(=O)O1.
What is the InChIKey of 5-(3-chloropropyl)-5-methylfuran-2-one?
The InChIKey is DVYPISBQEJDHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO2/c1-8(4-2-6-9)5-3-7(10)11-8/h3,5H,2,4,6H2,1H3.
What are the key properties of 5-(3-chloropropyl)-5-methylfuran-2-one?
5-(3-chloropropyl)-5-methylfuran-2-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 5-(3-chloropropyl)-5-methylfuran-2-one is sourced from PubChem (CID 10997553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).