ethyl 2,3,3-trimethyl-6-oxocyclohexene-1-carboxylate

C12H18O3 — CID 5324005

IUPACethyl 2,3,3-trimethyl-6-oxocyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(C)C(C)(C)CCC1=O
InChIInChI=1S/C12H18O3/c1-5-15-11(14)10-8(2)12(3,4)7-6-9(10)13/h5-7H2,1-4H3
InChIKeyMNFQPMLCRJELRB-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.26
Rot. Bonds2

About ethyl 2,3,3-trimethyl-6-oxocyclohexene-1-carboxylate

ethyl 2,3,3-trimethyl-6-oxocyclohexene-1-carboxylate (PubChem CID 5324005) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl 2,3,3-trimethyl-6-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,3,3-trimethyl-6-oxocyclohexene-1-carboxylate
PubChem CID5324005
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl 2,3,3-trimethyl-6-oxocyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(C)C(C)(C)CCC1=O
InChIInChI=1S/C12H18O3/c1-5-15-11(14)10-8(2)12(3,4)7-6-9(10)13/h5-7H2,1-4H3
InChIKeyMNFQPMLCRJELRB-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.26
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

1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 175609
Methyl 5-hexyl-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134137265
Methyl 5-[4-(3-methoxycarbonyl-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)butyl]-3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134147741
5,6-Dehydro-7-oxoisodrimenin
CID 13005952
3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one
CID 73354982
Methyl 3,3-dimethyl-6-oxo-1-cyclohexene-1-carboxylate
CID 10877761
Tert-butyl 3,3-dimethyl-6-oxocyclohexene-1-carboxylate
CID 134142606
Charminarone
CID 11346474
Dictyopyrone C
CID 10357947
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CID 585112
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
CID 175173
Methyl 3,3-dimethyl-6-oxo-5-prop-2-enylcyclohexene-1-carboxylate
CID 101457798

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,3-trimethyl-6-oxocyclohexene-1-carboxylate?
The IUPAC name of ethyl 2,3,3-trimethyl-6-oxocyclohexene-1-carboxylate (CID 5324005) is ethyl 2,3,3-trimethyl-6-oxocyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2,3,3-trimethyl-6-oxocyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2,3,3-trimethyl-6-oxocyclohexene-1-carboxylate is CCOC(=O)C1=C(C)C(C)(C)CCC1=O.
What is the InChIKey of ethyl 2,3,3-trimethyl-6-oxocyclohexene-1-carboxylate?
The InChIKey is MNFQPMLCRJELRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-5-15-11(14)10-8(2)12(3,4)7-6-9(10)13/h5-7H2,1-4H3.
What are the key properties of ethyl 2,3,3-trimethyl-6-oxocyclohexene-1-carboxylate?
ethyl 2,3,3-trimethyl-6-oxocyclohexene-1-carboxylate has a molecular weight of 210.27 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3,3-trimethyl-6-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 5324005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).