diethyl 2-methylcyclohex-3-ene-1,2-dicarboxylate

C13H20O4 — CID 57295600

IUPACdiethyl 2-methylcyclohex-3-ene-1,2-dicarboxylate
SMILESCCOC(=O)C1CCC=CC1(C)C(=O)OCC
InChIInChI=1S/C13H20O4/c1-4-16-11(14)10-8-6-7-9-13(10,3)12(15)17-5-2/h7,9-10H,4-6,8H2,1-3H3
InChIKeyZJRIMZROITYLLO-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.09
Rot. Bonds4

About diethyl 2-methylcyclohex-3-ene-1,2-dicarboxylate

diethyl 2-methylcyclohex-3-ene-1,2-dicarboxylate (PubChem CID 57295600) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is diethyl 2-methylcyclohex-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-methylcyclohex-3-ene-1,2-dicarboxylate
PubChem CID57295600
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namediethyl 2-methylcyclohex-3-ene-1,2-dicarboxylate
SMILESCCOC(=O)C1CCC=CC1(C)C(=O)OCC
InChIInChI=1S/C13H20O4/c1-4-16-11(14)10-8-6-7-9-13(10,3)12(15)17-5-2/h7,9-10H,4-6,8H2,1-3H3
InChIKeyZJRIMZROITYLLO-UHFFFAOYSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.09
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

dipentan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate
CID 20552009
dihexan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate
CID 20552017
ethyl (1R)-2,2-dimethylcyclopropane-1-carboxylate
CID 11378554
ethyl 2-amino-2-methylcyclopropane-1-carboxylate
CID 70501712
ethyl bicyclo[6.1.0]non-4-ene-9-carboxylate
CID 77425654
ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
CID 6932755
ethyl 1-(1,3-dioxolan-2-ylmethyl)cyclohex-2-ene-1-carboxylate
CID 11345470
diethyl 1-ethylcyclohex-4-ene-1,2-dicarboxylate
CID 19365008
ethyl 2-hydroxy-2,6,6-trimethylcyclohex-3-ene-1-carboxylate
CID 21430990
diethyl cyclohept-4-ene-1,2-dicarboxylate
CID 66930380
diethyl cyclohex-2-ene-1,1-dicarboxylate
CID 10944145
diethyl cyclobut-2-ene-1,1-dicarboxylate
CID 141086689

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methylcyclohex-3-ene-1,2-dicarboxylate?
The IUPAC name of diethyl 2-methylcyclohex-3-ene-1,2-dicarboxylate (CID 57295600) is diethyl 2-methylcyclohex-3-ene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 2-methylcyclohex-3-ene-1,2-dicarboxylate?
The canonical SMILES for diethyl 2-methylcyclohex-3-ene-1,2-dicarboxylate is CCOC(=O)C1CCC=CC1(C)C(=O)OCC.
What is the InChIKey of diethyl 2-methylcyclohex-3-ene-1,2-dicarboxylate?
The InChIKey is ZJRIMZROITYLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-16-11(14)10-8-6-7-9-13(10,3)12(15)17-5-2/h7,9-10H,4-6,8H2,1-3H3.
What are the key properties of diethyl 2-methylcyclohex-3-ene-1,2-dicarboxylate?
diethyl 2-methylcyclohex-3-ene-1,2-dicarboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methylcyclohex-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 57295600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).