[(2Z)-2-(2-chloro-3,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)ethyl] acetate

C11H13ClO3 — CID 14643759

IUPAC[(2Z)-2-(2-chloro-3,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)ethyl] acetate
SMILESCC(=O)OC/C=C1/C(=O)C(C)=C(C)C1Cl
InChIInChI=1S/C11H13ClO3/c1-6-7(2)11(14)9(10(6)12)4-5-15-8(3)13/h4,10H,5H2,1-3H3/b9-4+
InChIKeyBTKGXLGZJHDNOB-RUDMXATFSA-N
MW228.67 g/mol
LogP2.00
Rot. Bonds2

About [(2Z)-2-(2-chloro-3,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)ethyl] acetate

[(2Z)-2-(2-chloro-3,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)ethyl] acetate (PubChem CID 14643759) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is [(2Z)-2-(2-chloro-3,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)ethyl] acetate.

Molecular Properties

Compound Name[(2Z)-2-(2-chloro-3,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)ethyl] acetate
PubChem CID14643759
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Name[(2Z)-2-(2-chloro-3,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)ethyl] acetate
SMILESCC(=O)OC/C=C1/C(=O)C(C)=C(C)C1Cl
InChIInChI=1S/C11H13ClO3/c1-6-7(2)11(14)9(10(6)12)4-5-15-8(3)13/h4,10H,5H2,1-3H3/b9-4+
InChIKeyBTKGXLGZJHDNOB-RUDMXATFSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-methyl-4-oxooct-2-enoate
CID 154710777
methyl (2E)-5-chloro-2-ethylidenepentanoate
CID 135018725
4-(5-Chloropentanoyl)-6-methylpyran-2-one
CID 135041085
Acetic acid, 7-chloro-3-methyl-6-oxo-hept-2-enyl ester
CID 5363519
Acetic acid, 7-chloro-1,3-dimethyl-6-oxohept-2-enyl ester
CID 5363619
[(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] propanoate
CID 14057369
ethyl (Z)-3-methyl-4-oxooct-2-enoate
CID 129412164
Ethyl 4-(5-oxocyclopenten-1-yl)but-2-enoate
CID 70599645
Ethyl 3-methyl-4-oxooct-2-enoate
CID 85724810
(E)-Ethyl 7-chloro-3-methylhept-2-enoate
CID 86619563
[1-Chloro-3-(2-oxocyclopentylidene)propan-2-yl] acetate
CID 89188565
Ethyl 7-chloro-3-methylhept-2-enoate
CID 90780035

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-(2-chloro-3,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)ethyl] acetate?
The IUPAC name of [(2Z)-2-(2-chloro-3,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)ethyl] acetate (CID 14643759) is [(2Z)-2-(2-chloro-3,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)ethyl] acetate.
What is the SMILES notation for [(2Z)-2-(2-chloro-3,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)ethyl] acetate?
The canonical SMILES for [(2Z)-2-(2-chloro-3,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)ethyl] acetate is CC(=O)OC/C=C1/C(=O)C(C)=C(C)C1Cl.
What is the InChIKey of [(2Z)-2-(2-chloro-3,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)ethyl] acetate?
The InChIKey is BTKGXLGZJHDNOB-RUDMXATFSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-6-7(2)11(14)9(10(6)12)4-5-15-8(3)13/h4,10H,5H2,1-3H3/b9-4+.
What are the key properties of [(2Z)-2-(2-chloro-3,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)ethyl] acetate?
[(2Z)-2-(2-chloro-3,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)ethyl] 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 [(2Z)-2-(2-chloro-3,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)ethyl] acetate is sourced from PubChem (CID 14643759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).