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

C10H13ClO3 — CID 89188566

IUPAC[(1E)-1-chloro-1-(2-oxocyclopentylidene)propan-2-yl] acetate
SMILESCC(=O)OC(C)/C(Cl)=C1/CCCC1=O
InChIInChI=1S/C10H13ClO3/c1-6(14-7(2)12)10(11)8-4-3-5-9(8)13/h6H,3-5H2,1-2H3/b10-8+
InChIKeyASMKZJUOJSUTOR-CSKARUKUSA-N
MW216.66 g/mol
LogP2.18
Rot. Bonds2

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

[(1E)-1-chloro-1-(2-oxocyclopentylidene)propan-2-yl] acetate (PubChem CID 89188566) has the molecular formula C10H13ClO3 and a molecular weight of 216.66 g/mol. Its IUPAC name is [(1E)-1-chloro-1-(2-oxocyclopentylidene)propan-2-yl] acetate.

Molecular Properties

Compound Name[(1E)-1-chloro-1-(2-oxocyclopentylidene)propan-2-yl] acetate
PubChem CID89188566
Molecular FormulaC10H13ClO3
Molecular Weight216.66 g/mol
Exact Mass216.06
IUPAC Name[(1E)-1-chloro-1-(2-oxocyclopentylidene)propan-2-yl] acetate
SMILESCC(=O)OC(C)/C(Cl)=C1/CCCC1=O
InChIInChI=1S/C10H13ClO3/c1-6(14-7(2)12)10(11)8-4-3-5-9(8)13/h6H,3-5H2,1-2H3/b10-8+
InChIKeyASMKZJUOJSUTOR-CSKARUKUSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [(1E)-1-chloro-1-(2-oxocyclopentylidene)propan-2-yl] acetate?
The IUPAC name of [(1E)-1-chloro-1-(2-oxocyclopentylidene)propan-2-yl] acetate (CID 89188566) is [(1E)-1-chloro-1-(2-oxocyclopentylidene)propan-2-yl] acetate.
What is the SMILES notation for [(1E)-1-chloro-1-(2-oxocyclopentylidene)propan-2-yl] acetate?
The canonical SMILES for [(1E)-1-chloro-1-(2-oxocyclopentylidene)propan-2-yl] acetate is CC(=O)OC(C)/C(Cl)=C1/CCCC1=O.
What is the InChIKey of [(1E)-1-chloro-1-(2-oxocyclopentylidene)propan-2-yl] acetate?
The InChIKey is ASMKZJUOJSUTOR-CSKARUKUSA-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/b10-8+.
What are the key properties of [(1E)-1-chloro-1-(2-oxocyclopentylidene)propan-2-yl] acetate?
[(1E)-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 [(1E)-1-chloro-1-(2-oxocyclopentylidene)propan-2-yl] acetate is sourced from PubChem (CID 89188566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).