[1-chloro-1-(2-oxocyclopentylidene)propan-2-yl] acetate

C10H13ClO3 — CID 71014140

IUPAC[1-chloro-1-(2-oxocyclopentylidene)propan-2-yl] acetate
SMILESCC(=O)OC(C)C(Cl)=C1CCCC1=O
InChIInChI=1S/C10H13ClO3/c1-6(14-7(2)12)10(11)8-4-3-5-9(8)13/h6H,3-5H2,1-2H3
InChIKeyASMKZJUOJSUTOR-UHFFFAOYSA-N
MW216.66 g/mol
LogP2.18
Rot. Bonds2

About [1-chloro-1-(2-oxocyclopentylidene)propan-2-yl] acetate

[1-chloro-1-(2-oxocyclopentylidene)propan-2-yl] acetate (PubChem CID 71014140) has the molecular formula C10H13ClO3 and a molecular weight of 216.66 g/mol. Its IUPAC name is [1-chloro-1-(2-oxocyclopentylidene)propan-2-yl] acetate.

Molecular Properties

Compound Name[1-chloro-1-(2-oxocyclopentylidene)propan-2-yl] acetate
PubChem CID71014140
Molecular FormulaC10H13ClO3
Molecular Weight216.66 g/mol
Exact Mass216.06
IUPAC Name[1-chloro-1-(2-oxocyclopentylidene)propan-2-yl] acetate
SMILESCC(=O)OC(C)C(Cl)=C1CCCC1=O
InChIInChI=1S/C10H13ClO3/c1-6(14-7(2)12)10(11)8-4-3-5-9(8)13/h6H,3-5H2,1-2H3
InChIKeyASMKZJUOJSUTOR-UHFFFAOYSA-N
XLogP2.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.66
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [1-chloro-1-(2-oxocyclopentylidene)propan-2-yl] acetate 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 [1-chloro-1-(2-oxocyclopentylidene)propan-2-yl] acetate?
The IUPAC name of [1-chloro-1-(2-oxocyclopentylidene)propan-2-yl] acetate (CID 71014140) is [1-chloro-1-(2-oxocyclopentylidene)propan-2-yl] acetate.
What is the SMILES notation for [1-chloro-1-(2-oxocyclopentylidene)propan-2-yl] acetate?
The canonical SMILES for [1-chloro-1-(2-oxocyclopentylidene)propan-2-yl] acetate is CC(=O)OC(C)C(Cl)=C1CCCC1=O.
What is the InChIKey of [1-chloro-1-(2-oxocyclopentylidene)propan-2-yl] acetate?
The InChIKey is ASMKZJUOJSUTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO3/c1-6(14-7(2)12)10(11)8-4-3-5-9(8)13/h6H,3-5H2,1-2H3.
What are the key properties of [1-chloro-1-(2-oxocyclopentylidene)propan-2-yl] acetate?
[1-chloro-1-(2-oxocyclopentylidene)propan-2-yl] acetate has a molecular weight of 216.66 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-1-(2-oxocyclopentylidene)propan-2-yl] acetate is sourced from PubChem (CID 71014140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).