ethyl 2,4-dimethyl-6-oxocyclohexene-1-carboxylate

C11H16O3 — CID 67159177

IUPACethyl 2,4-dimethyl-6-oxocyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(C)CC(C)CC1=O
InChIInChI=1S/C11H16O3/c1-4-14-11(13)10-8(3)5-7(2)6-9(10)12/h7H,4-6H2,1-3H3
InChIKeyZZPIPZUUBHALOA-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.87
Rot. Bonds2

About ethyl 2,4-dimethyl-6-oxocyclohexene-1-carboxylate

ethyl 2,4-dimethyl-6-oxocyclohexene-1-carboxylate (PubChem CID 67159177) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-6-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-6-oxocyclohexene-1-carboxylate
PubChem CID67159177
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Nameethyl 2,4-dimethyl-6-oxocyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(C)CC(C)CC1=O
InChIInChI=1S/C11H16O3/c1-4-14-11(13)10-8(3)5-7(2)6-9(10)12/h7H,4-6H2,1-3H3
InChIKeyZZPIPZUUBHALOA-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.87
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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Related Compounds

ethyl 2-methyl-6-oxocyclohexene-1-carboxylate
CID 10726108
1-O-ethyl 3-O-methyl 2-methyl-5-oxocyclopentene-1,3-dicarboxylate
CID 131858485
ethyl 5-methyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
CID 66873834
ethyl 4-hydroxy-1,2-dimethyl-6-oxo-2,3-dihydropyridine-5-carboxylate
CID 154674224
ethyl 3-amino-2-methyl-5-oxo-2H-furan-4-carboxylate
CID 15721679
methyl (4S)-2,4-dimethylcyclopentene-1-carboxylate
CID 58200009
ethyl 3-bromo-2-(2-imino-4-methyl-6-oxocyclohexylidene)propanoate
CID 56616073
ethyl (1R,2S,6R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate
CID 135069663
diethyl 1-ethyl-4-oxo-2,3-dihydropyridine-5,6-dicarboxylate
CID 44825770
ethyl 1,5-dimethyl-3-oxo-1,2-dihydroindene-4-carboxylate
CID 10922396
ethyl 2-hydroxy-4-methyl-3,4-dihydronaphthalene-1-carboxylate
CID 142632126
ethyl 6-methyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylate
CID 164749425

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-6-oxocyclohexene-1-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-6-oxocyclohexene-1-carboxylate (CID 67159177) is ethyl 2,4-dimethyl-6-oxocyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-6-oxocyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-6-oxocyclohexene-1-carboxylate is CCOC(=O)C1=C(C)CC(C)CC1=O.
What is the InChIKey of ethyl 2,4-dimethyl-6-oxocyclohexene-1-carboxylate?
The InChIKey is ZZPIPZUUBHALOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-14-11(13)10-8(3)5-7(2)6-9(10)12/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 2,4-dimethyl-6-oxocyclohexene-1-carboxylate?
ethyl 2,4-dimethyl-6-oxocyclohexene-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-6-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 67159177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).