ethyl 4-methyl-2-oxocyclohex-3-ene-1-carboxylate

C10H14O3 — CID 12523924

IUPACethyl 4-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CCC(C)=CC1=O
InChIInChI=1S/C10H14O3/c1-3-13-10(12)8-5-4-7(2)6-9(8)11/h6,8H,3-5H2,1-2H3
InChIKeyVSUKSEUYKFAFRZ-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.47
Rot. Bonds2

About ethyl 4-methyl-2-oxocyclohex-3-ene-1-carboxylate

ethyl 4-methyl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 12523924) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl 4-methyl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID12523924
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Nameethyl 4-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CCC(C)=CC1=O
InChIInChI=1S/C10H14O3/c1-3-13-10(12)8-5-4-7(2)6-9(8)11/h6,8H,3-5H2,1-2H3
InChIKeyVSUKSEUYKFAFRZ-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-methyl-2-oxocyclohex-3-ene-1-carboxylate (CID 12523924) is ethyl 4-methyl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-oxocyclohex-3-ene-1-carboxylate is CCOC(=O)C1CCC(C)=CC1=O.
What is the InChIKey of ethyl 4-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is VSUKSEUYKFAFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-3-13-10(12)8-5-4-7(2)6-9(8)11/h6,8H,3-5H2,1-2H3.
What are the key properties of ethyl 4-methyl-2-oxocyclohex-3-ene-1-carboxylate?
ethyl 4-methyl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 12523924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).