[(1R,2S)-2-chloro-1-ethenyl-3,4-dimethyl-5-oxocyclopent-3-en-1-yl] acetate

C11H13ClO3 — CID 14643755

IUPAC[(1R,2S)-2-chloro-1-ethenyl-3,4-dimethyl-5-oxocyclopent-3-en-1-yl] acetate
SMILESC=C[C@@]1(OC(C)=O)C(=O)C(C)=C(C)[C@@H]1Cl
InChIInChI=1S/C11H13ClO3/c1-5-11(15-8(4)13)9(12)6(2)7(3)10(11)14/h5,9H,1H2,2-4H3/t9-,11-/m0/s1
InChIKeyRCUKOKXPUDFZBU-ONGXEEELSA-N
MW228.67 g/mol
LogP2.00
Rot. Bonds2

About [(1R,2S)-2-chloro-1-ethenyl-3,4-dimethyl-5-oxocyclopent-3-en-1-yl] acetate

[(1R,2S)-2-chloro-1-ethenyl-3,4-dimethyl-5-oxocyclopent-3-en-1-yl] acetate (PubChem CID 14643755) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is [(1R,2S)-2-chloro-1-ethenyl-3,4-dimethyl-5-oxocyclopent-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2S)-2-chloro-1-ethenyl-3,4-dimethyl-5-oxocyclopent-3-en-1-yl] acetate
PubChem CID14643755
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Name[(1R,2S)-2-chloro-1-ethenyl-3,4-dimethyl-5-oxocyclopent-3-en-1-yl] acetate
SMILESC=C[C@@]1(OC(C)=O)C(=O)C(C)=C(C)[C@@H]1Cl
InChIInChI=1S/C11H13ClO3/c1-5-11(15-8(4)13)9(12)6(2)7(3)10(11)14/h5,9H,1H2,2-4H3/t9-,11-/m0/s1
InChIKeyRCUKOKXPUDFZBU-ONGXEEELSA-N
XLogP2.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-Chloro-1-ethenyl-3,4-dimethyl-5-oxocyclopent-3-en-1-yl) acetate
CID 14643754
(1-Ethenyl-3,4-dimethyl-2-oxocyclopent-3-en-1-yl) acetate
CID 14643762

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-chloro-1-ethenyl-3,4-dimethyl-5-oxocyclopent-3-en-1-yl] acetate?
The IUPAC name of [(1R,2S)-2-chloro-1-ethenyl-3,4-dimethyl-5-oxocyclopent-3-en-1-yl] acetate (CID 14643755) is [(1R,2S)-2-chloro-1-ethenyl-3,4-dimethyl-5-oxocyclopent-3-en-1-yl] acetate.
What is the SMILES notation for [(1R,2S)-2-chloro-1-ethenyl-3,4-dimethyl-5-oxocyclopent-3-en-1-yl] acetate?
The canonical SMILES for [(1R,2S)-2-chloro-1-ethenyl-3,4-dimethyl-5-oxocyclopent-3-en-1-yl] acetate is C=C[C@@]1(OC(C)=O)C(=O)C(C)=C(C)[C@@H]1Cl.
What is the InChIKey of [(1R,2S)-2-chloro-1-ethenyl-3,4-dimethyl-5-oxocyclopent-3-en-1-yl] acetate?
The InChIKey is RCUKOKXPUDFZBU-ONGXEEELSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-5-11(15-8(4)13)9(12)6(2)7(3)10(11)14/h5,9H,1H2,2-4H3/t9-,11-/m0/s1.
What are the key properties of [(1R,2S)-2-chloro-1-ethenyl-3,4-dimethyl-5-oxocyclopent-3-en-1-yl] acetate?
[(1R,2S)-2-chloro-1-ethenyl-3,4-dimethyl-5-oxocyclopent-3-en-1-yl] acetate has a molecular weight of 228.67 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-chloro-1-ethenyl-3,4-dimethyl-5-oxocyclopent-3-en-1-yl] acetate is sourced from PubChem (CID 14643755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).