ethyl 1-acetyl-3,4-dimethylcyclopent-2-ene-1-carboxylate

C12H18O3 — CID 12530283

IUPACethyl 1-acetyl-3,4-dimethylcyclopent-2-ene-1-carboxylate
SMILESCCOC(=O)C1(C(C)=O)C=C(C)C(C)C1
InChIInChI=1S/C12H18O3/c1-5-15-11(14)12(10(4)13)6-8(2)9(3)7-12/h6,9H,5,7H2,1-4H3
InChIKeyRRIYUDILRQEDIY-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.11
Rot. Bonds3

About ethyl 1-acetyl-3,4-dimethylcyclopent-2-ene-1-carboxylate

ethyl 1-acetyl-3,4-dimethylcyclopent-2-ene-1-carboxylate (PubChem CID 12530283) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl 1-acetyl-3,4-dimethylcyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetyl-3,4-dimethylcyclopent-2-ene-1-carboxylate
PubChem CID12530283
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl 1-acetyl-3,4-dimethylcyclopent-2-ene-1-carboxylate
SMILESCCOC(=O)C1(C(C)=O)C=C(C)C(C)C1
InChIInChI=1S/C12H18O3/c1-5-15-11(14)12(10(4)13)6-8(2)9(3)7-12/h6,9H,5,7H2,1-4H3
InChIKeyRRIYUDILRQEDIY-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetyl-3,4-dimethylcyclopent-2-ene-1-carboxylate?
The IUPAC name of ethyl 1-acetyl-3,4-dimethylcyclopent-2-ene-1-carboxylate (CID 12530283) is ethyl 1-acetyl-3,4-dimethylcyclopent-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 1-acetyl-3,4-dimethylcyclopent-2-ene-1-carboxylate?
The canonical SMILES for ethyl 1-acetyl-3,4-dimethylcyclopent-2-ene-1-carboxylate is CCOC(=O)C1(C(C)=O)C=C(C)C(C)C1.
What is the InChIKey of ethyl 1-acetyl-3,4-dimethylcyclopent-2-ene-1-carboxylate?
The InChIKey is RRIYUDILRQEDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-5-15-11(14)12(10(4)13)6-8(2)9(3)7-12/h6,9H,5,7H2,1-4H3.
What are the key properties of ethyl 1-acetyl-3,4-dimethylcyclopent-2-ene-1-carboxylate?
ethyl 1-acetyl-3,4-dimethylcyclopent-2-ene-1-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyl-3,4-dimethylcyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 12530283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).