[1-chloro-3-(2-oxocyclopentylidene)propan-2-yl] acetate

C10H13ClO3 — CID 89188565

IUPAC[1-chloro-3-(2-oxocyclopentylidene)propan-2-yl] acetate
SMILESCC(=O)OC(C=C1CCCC1=O)CCl
InChIInChI=1S/C10H13ClO3/c1-7(12)14-9(6-11)5-8-3-2-4-10(8)13/h5,9H,2-4,6H2,1H3
InChIKeyHJGYJEYUHLPPBA-UHFFFAOYSA-N
MW216.66 g/mol
LogP1.84
Rot. Bonds3

About [1-chloro-3-(2-oxocyclopentylidene)propan-2-yl] acetate

[1-chloro-3-(2-oxocyclopentylidene)propan-2-yl] acetate (PubChem CID 89188565) has the molecular formula C10H13ClO3 and a molecular weight of 216.66 g/mol. Its IUPAC name is [1-chloro-3-(2-oxocyclopentylidene)propan-2-yl] acetate.

Molecular Properties

Compound Name[1-chloro-3-(2-oxocyclopentylidene)propan-2-yl] acetate
PubChem CID89188565
Molecular FormulaC10H13ClO3
Molecular Weight216.66 g/mol
Exact Mass216.06
IUPAC Name[1-chloro-3-(2-oxocyclopentylidene)propan-2-yl] acetate
SMILESCC(=O)OC(C=C1CCCC1=O)CCl
InChIInChI=1S/C10H13ClO3/c1-7(12)14-9(6-11)5-8-3-2-4-10(8)13/h5,9H,2-4,6H2,1H3
InChIKeyHJGYJEYUHLPPBA-UHFFFAOYSA-N
XLogP1.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.66
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-chloro-3-(2-oxocyclopentylidene)propan-2-yl] acetate?
The IUPAC name of [1-chloro-3-(2-oxocyclopentylidene)propan-2-yl] acetate (CID 89188565) is [1-chloro-3-(2-oxocyclopentylidene)propan-2-yl] acetate.
What is the SMILES notation for [1-chloro-3-(2-oxocyclopentylidene)propan-2-yl] acetate?
The canonical SMILES for [1-chloro-3-(2-oxocyclopentylidene)propan-2-yl] acetate is CC(=O)OC(C=C1CCCC1=O)CCl.
What is the InChIKey of [1-chloro-3-(2-oxocyclopentylidene)propan-2-yl] acetate?
The InChIKey is HJGYJEYUHLPPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO3/c1-7(12)14-9(6-11)5-8-3-2-4-10(8)13/h5,9H,2-4,6H2,1H3.
What are the key properties of [1-chloro-3-(2-oxocyclopentylidene)propan-2-yl] acetate?
[1-chloro-3-(2-oxocyclopentylidene)propan-2-yl] acetate has a molecular weight of 216.66 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-chloro-3-(2-oxocyclopentylidene)propan-2-yl] acetate is sourced from PubChem (CID 89188565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).