5-(4-chlorobutyl)-5-methylfuran-2-one

C9H13ClO2 — CID 11830196

IUPAC5-(4-chlorobutyl)-5-methylfuran-2-one
SMILESCC1(CCCCCl)C=CC(=O)O1
InChIInChI=1S/C9H13ClO2/c1-9(5-2-3-7-10)6-4-8(11)12-9/h4,6H,2-3,5,7H2,1H3
InChIKeyHJICLWQCGIWVOK-UHFFFAOYSA-N
MW188.65 g/mol
LogP2.27
Rot. Bonds4

About 5-(4-chlorobutyl)-5-methylfuran-2-one

5-(4-chlorobutyl)-5-methylfuran-2-one (PubChem CID 11830196) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is 5-(4-chlorobutyl)-5-methylfuran-2-one.

Molecular Properties

Compound Name5-(4-chlorobutyl)-5-methylfuran-2-one
PubChem CID11830196
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Name5-(4-chlorobutyl)-5-methylfuran-2-one
SMILESCC1(CCCCCl)C=CC(=O)O1
InChIInChI=1S/C9H13ClO2/c1-9(5-2-3-7-10)6-4-8(11)12-9/h4,6H,2-3,5,7H2,1H3
InChIKeyHJICLWQCGIWVOK-UHFFFAOYSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E)-7-chlorohept-2-enoate
CID 15346814
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
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
5-(3-Chloropropyl)-4,5-dimethylfuran-2-one
CID 11116811
5-(5-Chloropentyl)-5-methylfuran-2-one
CID 11830502
4-Chloro-1-oxaspiro[4.4]non-3-en-2-one
CID 12321049
(5S)-5-butyl-5-methylfuran-2-one
CID 15863447
3-(Chloromethyl)-1-oxaspiro[4.4]non-3-en-2-one
CID 25138958

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorobutyl)-5-methylfuran-2-one?
The IUPAC name of 5-(4-chlorobutyl)-5-methylfuran-2-one (CID 11830196) is 5-(4-chlorobutyl)-5-methylfuran-2-one.
What is the SMILES notation for 5-(4-chlorobutyl)-5-methylfuran-2-one?
The canonical SMILES for 5-(4-chlorobutyl)-5-methylfuran-2-one is CC1(CCCCCl)C=CC(=O)O1.
What is the InChIKey of 5-(4-chlorobutyl)-5-methylfuran-2-one?
The InChIKey is HJICLWQCGIWVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO2/c1-9(5-2-3-7-10)6-4-8(11)12-9/h4,6H,2-3,5,7H2,1H3.
What are the key properties of 5-(4-chlorobutyl)-5-methylfuran-2-one?
5-(4-chlorobutyl)-5-methylfuran-2-one has a molecular weight of 188.65 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorobutyl)-5-methylfuran-2-one is sourced from PubChem (CID 11830196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).