2-(4-chlorobutyl)-3-methylcyclopent-2-en-1-one

C10H15ClO — CID 102244365

IUPAC2-(4-chlorobutyl)-3-methylcyclopent-2-en-1-one
SMILESCC1=C(CCCCCl)C(=O)CC1
InChIInChI=1S/C10H15ClO/c1-8-5-6-10(12)9(8)4-2-3-7-11/h2-7H2,1H3
InChIKeyMDZADGGQDDYNNQ-UHFFFAOYSA-N
MW186.68 g/mol
LogP3.07
Rot. Bonds4

About 2-(4-chlorobutyl)-3-methylcyclopent-2-en-1-one

2-(4-chlorobutyl)-3-methylcyclopent-2-en-1-one (PubChem CID 102244365) has the molecular formula C10H15ClO and a molecular weight of 186.68 g/mol. Its IUPAC name is 2-(4-chlorobutyl)-3-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2-(4-chlorobutyl)-3-methylcyclopent-2-en-1-one
PubChem CID102244365
Molecular FormulaC10H15ClO
Molecular Weight186.68 g/mol
Exact Mass186.08
IUPAC Name2-(4-chlorobutyl)-3-methylcyclopent-2-en-1-one
SMILESCC1=C(CCCCCl)C(=O)CC1
InChIInChI=1S/C10H15ClO/c1-8-5-6-10(12)9(8)4-2-3-7-11/h2-7H2,1H3
InChIKeyMDZADGGQDDYNNQ-UHFFFAOYSA-N
XLogP3.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.68
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-(4-chlorobutyl)-3-methylcyclopent-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutyl)-3-methylcyclopent-2-en-1-one?
The IUPAC name of 2-(4-chlorobutyl)-3-methylcyclopent-2-en-1-one (CID 102244365) is 2-(4-chlorobutyl)-3-methylcyclopent-2-en-1-one.
What is the SMILES notation for 2-(4-chlorobutyl)-3-methylcyclopent-2-en-1-one?
The canonical SMILES for 2-(4-chlorobutyl)-3-methylcyclopent-2-en-1-one is CC1=C(CCCCCl)C(=O)CC1.
What is the InChIKey of 2-(4-chlorobutyl)-3-methylcyclopent-2-en-1-one?
The InChIKey is MDZADGGQDDYNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClO/c1-8-5-6-10(12)9(8)4-2-3-7-11/h2-7H2,1H3.
What are the key properties of 2-(4-chlorobutyl)-3-methylcyclopent-2-en-1-one?
2-(4-chlorobutyl)-3-methylcyclopent-2-en-1-one has a molecular weight of 186.68 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutyl)-3-methylcyclopent-2-en-1-one is sourced from PubChem (CID 102244365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).