ethyl 2,5,5-trimethylcyclohexene-1-carboxylate

C12H20O2 — CID 135211555

IUPACethyl 2,5,5-trimethylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(C)CCC(C)(C)C1
InChIInChI=1S/C12H20O2/c1-5-14-11(13)10-8-12(3,4)7-6-9(10)2/h5-8H2,1-4H3
InChIKeyXQLRAMXFXALDSO-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.08
Rot. Bonds2

About ethyl 2,5,5-trimethylcyclohexene-1-carboxylate

ethyl 2,5,5-trimethylcyclohexene-1-carboxylate (PubChem CID 135211555) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is ethyl 2,5,5-trimethylcyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,5,5-trimethylcyclohexene-1-carboxylate
PubChem CID135211555
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nameethyl 2,5,5-trimethylcyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(C)CCC(C)(C)C1
InChIInChI=1S/C12H20O2/c1-5-14-11(13)10-8-12(3,4)7-6-9(10)2/h5-8H2,1-4H3
InChIKeyXQLRAMXFXALDSO-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 175609
2-Hexyl-3-methylmaleic anhydride
CID 11127184
1-Cyclohexene-1,2-dicarboxylic acid, 1,2-dimethyl ester
CID 78039
Cyclohexene-1,2-dicarboxylic acid, bis(2-ethylhexyl) ester
CID 94201
Ethyl 2-methylcyclopent-1-ene-1-carboxylate
CID 13416667
3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one
CID 73354982
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CID 585112
2,6,6-Trimethylcyclohexenemethyl acetate
CID 524247
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
CID 175173
3-(5-Methoxycarbonylpentyl)-4-methylfuran-2,5-dione
CID 170988695
Methyl 2-methyl-1-cyclohexene-1-carboxylate
CID 12527602
Methyl 2-methylcycloheptene-1-carboxylate
CID 12527606

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5,5-trimethylcyclohexene-1-carboxylate?
The IUPAC name of ethyl 2,5,5-trimethylcyclohexene-1-carboxylate (CID 135211555) is ethyl 2,5,5-trimethylcyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 2,5,5-trimethylcyclohexene-1-carboxylate?
The canonical SMILES for ethyl 2,5,5-trimethylcyclohexene-1-carboxylate is CCOC(=O)C1=C(C)CCC(C)(C)C1.
What is the InChIKey of ethyl 2,5,5-trimethylcyclohexene-1-carboxylate?
The InChIKey is XQLRAMXFXALDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-14-11(13)10-8-12(3,4)7-6-9(10)2/h5-8H2,1-4H3.
What are the key properties of ethyl 2,5,5-trimethylcyclohexene-1-carboxylate?
ethyl 2,5,5-trimethylcyclohexene-1-carboxylate has a molecular weight of 196.29 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5,5-trimethylcyclohexene-1-carboxylate is sourced from PubChem (CID 135211555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).