5-(3-chloropropyl)-3-(2-methylpropoxy)cyclopent-2-en-1-one

C12H19ClO2 — CID 59446082

IUPAC5-(3-chloropropyl)-3-(2-methylpropoxy)cyclopent-2-en-1-one
SMILESCC(C)COC1=CC(=O)C(CCCCl)C1
InChIInChI=1S/C12H19ClO2/c1-9(2)8-15-11-6-10(4-3-5-13)12(14)7-11/h7,9-10H,3-6,8H2,1-2H3
InChIKeyMVVAJIZPQOWLDP-UHFFFAOYSA-N
MW230.73 g/mol
LogP3.15
Rot. Bonds6

About 5-(3-chloropropyl)-3-(2-methylpropoxy)cyclopent-2-en-1-one

5-(3-chloropropyl)-3-(2-methylpropoxy)cyclopent-2-en-1-one (PubChem CID 59446082) has the molecular formula C12H19ClO2 and a molecular weight of 230.73 g/mol. Its IUPAC name is 5-(3-chloropropyl)-3-(2-methylpropoxy)cyclopent-2-en-1-one.

Molecular Properties

Compound Name5-(3-chloropropyl)-3-(2-methylpropoxy)cyclopent-2-en-1-one
PubChem CID59446082
Molecular FormulaC12H19ClO2
Molecular Weight230.73 g/mol
Exact Mass230.11
IUPAC Name5-(3-chloropropyl)-3-(2-methylpropoxy)cyclopent-2-en-1-one
SMILESCC(C)COC1=CC(=O)C(CCCCl)C1
InChIInChI=1S/C12H19ClO2/c1-9(2)8-15-11-6-10(4-3-5-13)12(14)7-11/h7,9-10H,3-6,8H2,1-2H3
InChIKeyMVVAJIZPQOWLDP-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.73
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloropropyl)-3-(2-methylpropoxy)cyclopent-2-en-1-one?
The IUPAC name of 5-(3-chloropropyl)-3-(2-methylpropoxy)cyclopent-2-en-1-one (CID 59446082) is 5-(3-chloropropyl)-3-(2-methylpropoxy)cyclopent-2-en-1-one.
What is the SMILES notation for 5-(3-chloropropyl)-3-(2-methylpropoxy)cyclopent-2-en-1-one?
The canonical SMILES for 5-(3-chloropropyl)-3-(2-methylpropoxy)cyclopent-2-en-1-one is CC(C)COC1=CC(=O)C(CCCCl)C1.
What is the InChIKey of 5-(3-chloropropyl)-3-(2-methylpropoxy)cyclopent-2-en-1-one?
The InChIKey is MVVAJIZPQOWLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClO2/c1-9(2)8-15-11-6-10(4-3-5-13)12(14)7-11/h7,9-10H,3-6,8H2,1-2H3.
What are the key properties of 5-(3-chloropropyl)-3-(2-methylpropoxy)cyclopent-2-en-1-one?
5-(3-chloropropyl)-3-(2-methylpropoxy)cyclopent-2-en-1-one has a molecular weight of 230.73 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloropropyl)-3-(2-methylpropoxy)cyclopent-2-en-1-one is sourced from PubChem (CID 59446082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).