3,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid

C10H14O4 — CID 2832711

IUPAC3,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid
SMILESCC1C=CC(C)C(C(=O)O)C1C(=O)O
InChIInChI=1S/C10H14O4/c1-5-3-4-6(2)8(10(13)14)7(5)9(11)12/h3-8H,1-2H3,(H,11,12)(H,13,14)
InChIKeyCSNFONFXEJPFQA-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.23
Rot. Bonds2

About 3,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid

3,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid (PubChem CID 2832711) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid
PubChem CID2832711
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name3,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid
SMILESCC1C=CC(C)C(C(=O)O)C1C(=O)O
InChIInChI=1S/C10H14O4/c1-5-3-4-6(2)8(10(13)14)7(5)9(11)12/h3-8H,1-2H3,(H,11,12)(H,13,14)
InChIKeyCSNFONFXEJPFQA-UHFFFAOYSA-N
XLogP1.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tetrahydrophthalic acid
CID 16823
4-Cyclohexene-1,2-dicarboxylic acid, 1,2-dimethyl ester
CID 24124
3-Cyclohexene-1-carboxylic acid
CID 20903
4-Methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 263032
4-Cyclohexene-1,2-dicarboxylic acid, cis-
CID 504243
Butanedioic acid, 2-(2-octadecen-1-yl)-
CID 107045
2-(2-Octen-1-yl)butanedioic acid
CID 3080890
6-Methylcyclohex-3-ene-1-carboxylic acid
CID 221278
3,5-Dimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 219945
1-Methylcyclohex-3-ene-1-carboxylic acid
CID 86046
2-Methylcyclohex-3-ene-1-carboxylic acid
CID 199676
6-Methoxycarbonyl-3-cyclohexene-1-carboxylic acid
CID 139522

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid?
The IUPAC name of 3,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid (CID 2832711) is 3,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid.
What is the SMILES notation for 3,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid?
The canonical SMILES for 3,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid is CC1C=CC(C)C(C(=O)O)C1C(=O)O.
What is the InChIKey of 3,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid?
The InChIKey is CSNFONFXEJPFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-5-3-4-6(2)8(10(13)14)7(5)9(11)12/h3-8H,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 3,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid?
3,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethylcyclohex-4-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 2832711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).