ethyl 1,4,4-trimethylcyclohex-2-ene-1-carboxylate

C12H20O2 — CID 121001949

IUPACethyl 1,4,4-trimethylcyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1(C)C=CC(C)(C)CC1
InChIInChI=1S/C12H20O2/c1-5-14-10(13)12(4)8-6-11(2,3)7-9-12/h6,8H,5,7,9H2,1-4H3
InChIKeyCKTHLJOANRYMTG-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.93
Rot. Bonds2

About ethyl 1,4,4-trimethylcyclohex-2-ene-1-carboxylate

ethyl 1,4,4-trimethylcyclohex-2-ene-1-carboxylate (PubChem CID 121001949) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is ethyl 1,4,4-trimethylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1,4,4-trimethylcyclohex-2-ene-1-carboxylate
PubChem CID121001949
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Nameethyl 1,4,4-trimethylcyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)C1(C)C=CC(C)(C)CC1
InChIInChI=1S/C12H20O2/c1-5-14-10(13)12(4)8-6-11(2,3)7-9-12/h6,8H,5,7,9H2,1-4H3
InChIKeyCKTHLJOANRYMTG-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-methyl-2,3-dihydropyrrole-4-carboxylate
CID 15644038
ethyl 5-methyl-3,4-dihydro-2H-pyridine-5-carboxylate
CID 24973557
methyl 4-carbamoyl-1,4-dimethylcyclohex-2-ene-1-carboxylate
CID 156572790
diethyl cyclobut-2-ene-1,1-dicarboxylate
CID 141086689
diethyl 1,2,3-trimethylcyclopentane-1,3-dicarboxylate
CID 143831911
diethyl cyclohex-2-ene-1,1-dicarboxylate
CID 10944145
ethyl 1-bromocyclobut-2-ene-1-carboxylate
CID 87711721
ethane;ethyl 1-methylcyclohexane-1-carboxylate;methane
CID 142438427
diethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate
CID 135041560
ethyl 4-methoxybicyclo[2.2.2]oct-2-ene-1-carboxylate
CID 59613746
cis-(1S,2R)-2-ethoxycarbonyl-1,2-dimethylcyclohexane-1-carboxylic acid
CID 175835686
ethyl 1-fluorocyclopentane-1-carboxylate
CID 14460277

Frequently Asked Questions

What is the IUPAC name of ethyl 1,4,4-trimethylcyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl 1,4,4-trimethylcyclohex-2-ene-1-carboxylate (CID 121001949) is ethyl 1,4,4-trimethylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl 1,4,4-trimethylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl 1,4,4-trimethylcyclohex-2-ene-1-carboxylate is CCOC(=O)C1(C)C=CC(C)(C)CC1.
What is the InChIKey of ethyl 1,4,4-trimethylcyclohex-2-ene-1-carboxylate?
The InChIKey is CKTHLJOANRYMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-5-14-10(13)12(4)8-6-11(2,3)7-9-12/h6,8H,5,7,9H2,1-4H3.
What are the key properties of ethyl 1,4,4-trimethylcyclohex-2-ene-1-carboxylate?
ethyl 1,4,4-trimethylcyclohex-2-ene-1-carboxylate has a molecular weight of 196.29 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4,4-trimethylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 121001949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).