ethyl 2-methyl-6-oxocyclohexene-1-carboxylate

C10H14O3 — CID 10726108

IUPACethyl 2-methyl-6-oxocyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(C)CCCC1=O
InChIInChI=1S/C10H14O3/c1-3-13-10(12)9-7(2)5-4-6-8(9)11/h3-6H2,1-2H3
InChIKeyNVFOGJWSYQUGFG-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.62
Rot. Bonds2

About ethyl 2-methyl-6-oxocyclohexene-1-carboxylate

ethyl 2-methyl-6-oxocyclohexene-1-carboxylate (PubChem CID 10726108) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is ethyl 2-methyl-6-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-6-oxocyclohexene-1-carboxylate
PubChem CID10726108
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Nameethyl 2-methyl-6-oxocyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(C)CCCC1=O
InChIInChI=1S/C10H14O3/c1-3-13-10(12)9-7(2)5-4-6-8(9)11/h3-6H2,1-2H3
InChIKeyNVFOGJWSYQUGFG-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-6-oxocyclohexene-1-carboxylate?
The IUPAC name of ethyl 2-methyl-6-oxocyclohexene-1-carboxylate (CID 10726108) is ethyl 2-methyl-6-oxocyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2-methyl-6-oxocyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2-methyl-6-oxocyclohexene-1-carboxylate is CCOC(=O)C1=C(C)CCCC1=O.
What is the InChIKey of ethyl 2-methyl-6-oxocyclohexene-1-carboxylate?
The InChIKey is NVFOGJWSYQUGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-3-13-10(12)9-7(2)5-4-6-8(9)11/h3-6H2,1-2H3.
What are the key properties of ethyl 2-methyl-6-oxocyclohexene-1-carboxylate?
ethyl 2-methyl-6-oxocyclohexene-1-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-6-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 10726108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).