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

C14H22O4 — CID 10706118

IUPACdiethyl 3,4-dimethylcyclohex-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(C)=C(C)C1
InChIInChI=1S/C14H22O4/c1-5-17-12(15)14(13(16)18-6-2)8-7-10(3)11(4)9-14/h5-9H2,1-4H3
InChIKeyMXGOIPSUYRGANH-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.62
Rot. Bonds4

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

diethyl 3,4-dimethylcyclohex-3-ene-1,1-dicarboxylate (PubChem CID 10706118) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is diethyl 3,4-dimethylcyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,4-dimethylcyclohex-3-ene-1,1-dicarboxylate
PubChem CID10706118
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namediethyl 3,4-dimethylcyclohex-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(C)=C(C)C1
InChIInChI=1S/C14H22O4/c1-5-17-12(15)14(13(16)18-6-2)8-7-10(3)11(4)9-14/h5-9H2,1-4H3
InChIKeyMXGOIPSUYRGANH-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
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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Frequently Asked Questions

What is the IUPAC name of diethyl 3,4-dimethylcyclohex-3-ene-1,1-dicarboxylate?
The IUPAC name of diethyl 3,4-dimethylcyclohex-3-ene-1,1-dicarboxylate (CID 10706118) is diethyl 3,4-dimethylcyclohex-3-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3,4-dimethylcyclohex-3-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl 3,4-dimethylcyclohex-3-ene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCC(C)=C(C)C1.
What is the InChIKey of diethyl 3,4-dimethylcyclohex-3-ene-1,1-dicarboxylate?
The InChIKey is MXGOIPSUYRGANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-5-17-12(15)14(13(16)18-6-2)8-7-10(3)11(4)9-14/h5-9H2,1-4H3.
What are the key properties of diethyl 3,4-dimethylcyclohex-3-ene-1,1-dicarboxylate?
diethyl 3,4-dimethylcyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.62, 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-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 10706118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).