3,4-diethyl-3-methylcyclohexene-1,2-dicarboxylic acid

C13H20O4 — CID 175560562

IUPAC3,4-diethyl-3-methylcyclohexene-1,2-dicarboxylic acid
SMILESCCC1CCC(C(=O)O)=C(C(=O)O)C1(C)CC
InChIInChI=1S/C13H20O4/c1-4-8-6-7-9(11(14)15)10(12(16)17)13(8,3)5-2/h8H,4-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyYYNZGHZYWFJHJL-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.69
Rot. Bonds4

About 3,4-diethyl-3-methylcyclohexene-1,2-dicarboxylic acid

3,4-diethyl-3-methylcyclohexene-1,2-dicarboxylic acid (PubChem CID 175560562) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3,4-diethyl-3-methylcyclohexene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3,4-diethyl-3-methylcyclohexene-1,2-dicarboxylic acid
PubChem CID175560562
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name3,4-diethyl-3-methylcyclohexene-1,2-dicarboxylic acid
SMILESCCC1CCC(C(=O)O)=C(C(=O)O)C1(C)CC
InChIInChI=1S/C13H20O4/c1-4-8-6-7-9(11(14)15)10(12(16)17)13(8,3)5-2/h8H,4-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyYYNZGHZYWFJHJL-UHFFFAOYSA-N
XLogP2.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4-diethyl-3-methylcyclohexene-1,2-dicarboxylic acid?
The IUPAC name of 3,4-diethyl-3-methylcyclohexene-1,2-dicarboxylic acid (CID 175560562) is 3,4-diethyl-3-methylcyclohexene-1,2-dicarboxylic acid.
What is the SMILES notation for 3,4-diethyl-3-methylcyclohexene-1,2-dicarboxylic acid?
The canonical SMILES for 3,4-diethyl-3-methylcyclohexene-1,2-dicarboxylic acid is CCC1CCC(C(=O)O)=C(C(=O)O)C1(C)CC.
What is the InChIKey of 3,4-diethyl-3-methylcyclohexene-1,2-dicarboxylic acid?
The InChIKey is YYNZGHZYWFJHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-8-6-7-9(11(14)15)10(12(16)17)13(8,3)5-2/h8H,4-7H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 3,4-diethyl-3-methylcyclohexene-1,2-dicarboxylic acid?
3,4-diethyl-3-methylcyclohexene-1,2-dicarboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-3-methylcyclohexene-1,2-dicarboxylic acid is sourced from PubChem (CID 175560562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).