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

C13H20O4 — CID 90084385

IUPACdiethyl 3-methylcyclohex-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC=C(C)C1
InChIInChI=1S/C13H20O4/c1-4-16-11(14)13(12(15)17-5-2)8-6-7-10(3)9-13/h7H,4-6,8-9H2,1-3H3
InChIKeyLHRFJQCVJHJPPZ-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.23
Rot. Bonds4

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

diethyl 3-methylcyclohex-3-ene-1,1-dicarboxylate (PubChem CID 90084385) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is diethyl 3-methylcyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methylcyclohex-3-ene-1,1-dicarboxylate
PubChem CID90084385
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namediethyl 3-methylcyclohex-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC=C(C)C1
InChIInChI=1S/C13H20O4/c1-4-16-11(14)13(12(15)17-5-2)8-6-7-10(3)9-13/h7H,4-6,8-9H2,1-3H3
InChIKeyLHRFJQCVJHJPPZ-UHFFFAOYSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Propanedioic acid, bis(2-methyl-2-propenyl)-, dimethyl ester
CID 544267
3-Cyclopentene-1,1-dicarboxylic acid, 3,4-dimethyl-, diethyl ester
CID 10922664
Diethyl 3-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10977178
3-Cyclopentene-1,1-dicarboxylic acid, 3,4-dimethyl-, dimethyl ester
CID 11127576
Diethyl 3-prop-1-en-2-ylcyclopent-3-ene-1,1-dicarboxylate
CID 11184313
Ethyl 3-methyl-3-cyclohexene-1-carboxylate
CID 12958123
Diethyl cyclopent-2-ene-1,1-dicarboxylate
CID 71441755
Diethyl cyclohept-3-ene-1,1-dicarboxylate
CID 86183831
Diethyl allyl-2-cyclopenten-1-ylmalonate
CID 15162980
Methyl 2-(3,9-dimethyl-2,4-dioxaspiro[5.5]undec-8-en-3-yl)acetate
CID 927451
Dimethyl 3-ethenyl-4-methylcyclopent-3-ene-1,1-dicarboxylate
CID 10561083
diethyl (3E)-3-ethylidene-4-methylidenecyclopentane-1,1-dicarboxylate
CID 10890391

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methylcyclohex-3-ene-1,1-dicarboxylate?
The IUPAC name of diethyl 3-methylcyclohex-3-ene-1,1-dicarboxylate (CID 90084385) is diethyl 3-methylcyclohex-3-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-methylcyclohex-3-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-methylcyclohex-3-ene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCC=C(C)C1.
What is the InChIKey of diethyl 3-methylcyclohex-3-ene-1,1-dicarboxylate?
The InChIKey is LHRFJQCVJHJPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-16-11(14)13(12(15)17-5-2)8-6-7-10(3)9-13/h7H,4-6,8-9H2,1-3H3.
What are the key properties of diethyl 3-methylcyclohex-3-ene-1,1-dicarboxylate?
diethyl 3-methylcyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methylcyclohex-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 90084385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).