diethyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate

C14H22O4 — CID 66938526

IUPACdiethyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)C1CC=C(C)C(C)C1C(=O)OCC
InChIInChI=1S/C14H22O4/c1-5-17-13(15)11-8-7-9(3)10(4)12(11)14(16)18-6-2/h7,10-12H,5-6,8H2,1-4H3
InChIKeyCUFDJXLMXWCKKQ-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.33
Rot. Bonds4

About diethyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate

diethyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate (PubChem CID 66938526) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is diethyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate
PubChem CID66938526
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namediethyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate
SMILESCCOC(=O)C1CC=C(C)C(C)C1C(=O)OCC
InChIInChI=1S/C14H22O4/c1-5-17-13(15)11-8-7-9(3)10(4)12(11)14(16)18-6-2/h7,10-12H,5-6,8H2,1-4H3
InChIKeyCUFDJXLMXWCKKQ-UHFFFAOYSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diheptyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 66938252
diethyl 3,4-dimethylcyclohept-4-ene-1,2-dicarboxylate
CID 66938765
diethyl (1S,2S)-4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 22215188
diethyl 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 564350
diethyl 3-methylcyclohex-4-ene-1,2-dicarboxylate;4-methylcyclohex-4-ene-1,3-dicarboxylic acid
CID 158393327
(1R,2R,6R)-6-ethoxycarbonyl-2-methylcyclohex-3-ene-1-carboxylic acid
CID 144904032
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
diethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate
CID 121013896
ethyl 2-methyl-6-(4-methylphenyl)-1,2,3,4-tetrahydropyridine-3-carboxylate
CID 16637678
6-ethoxycarbonyl-4,5,5-trimethylcyclohex-3-ene-1-carboxylic acid
CID 101087423
diethyl (1S,2S)-4-(2-methylprop-2-enyl)cyclohex-4-ene-1,2-dicarboxylate
CID 22212401
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622

Frequently Asked Questions

What is the IUPAC name of diethyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of diethyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate (CID 66938526) is diethyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for diethyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate is CCOC(=O)C1CC=C(C)C(C)C1C(=O)OCC.
What is the InChIKey of diethyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is CUFDJXLMXWCKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-5-17-13(15)11-8-7-9(3)10(4)12(11)14(16)18-6-2/h7,10-12H,5-6,8H2,1-4H3.
What are the key properties of diethyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate?
diethyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 66938526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).