diethyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate

C14H20O4 — CID 11594021

IUPACdiethyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)CC(C)=C(C)C1
InChIInChI=1S/C14H20O4/c1-5-17-13(15)11-7-9(3)10(4)8-12(11)14(16)18-6-2/h5-8H2,1-4H3
InChIKeyQWTPQZVXPYUDMY-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.54
Rot. Bonds4

About diethyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate

diethyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate (PubChem CID 11594021) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is diethyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate
PubChem CID11594021
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namediethyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)CC(C)=C(C)C1
InChIInChI=1S/C14H20O4/c1-5-17-13(15)11-7-9(3)10(4)8-12(11)14(16)18-6-2/h5-8H2,1-4H3
InChIKeyQWTPQZVXPYUDMY-UHFFFAOYSA-N
XLogP2.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate?
The IUPAC name of diethyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate (CID 11594021) is diethyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate?
The canonical SMILES for diethyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)CC(C)=C(C)C1.
What is the InChIKey of diethyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate?
The InChIKey is QWTPQZVXPYUDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-5-17-13(15)11-7-9(3)10(4)8-12(11)14(16)18-6-2/h5-8H2,1-4H3.
What are the key properties of diethyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate?
diethyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate is sourced from PubChem (CID 11594021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).