3-methylcyclohexene-1,2-dicarboxylic acid

C9H12O4 — CID 23506162

IUPAC3-methylcyclohexene-1,2-dicarboxylic acid
SMILESCC1CCCC(C(=O)O)=C1C(=O)O
InChIInChI=1S/C9H12O4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h5H,2-4H2,1H3,(H,10,11)(H,12,13)
InChIKeyDWRWRXAXFHRUAC-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.27
Rot. Bonds2

About 3-methylcyclohexene-1,2-dicarboxylic acid

3-methylcyclohexene-1,2-dicarboxylic acid (PubChem CID 23506162) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-methylcyclohexene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3-methylcyclohexene-1,2-dicarboxylic acid
PubChem CID23506162
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name3-methylcyclohexene-1,2-dicarboxylic acid
SMILESCC1CCCC(C(=O)O)=C1C(=O)O
InChIInChI=1S/C9H12O4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h5H,2-4H2,1H3,(H,10,11)(H,12,13)
InChIKeyDWRWRXAXFHRUAC-UHFFFAOYSA-N
XLogP1.27
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylcyclohexene-1,2-dicarboxylic acid?
The IUPAC name of 3-methylcyclohexene-1,2-dicarboxylic acid (CID 23506162) is 3-methylcyclohexene-1,2-dicarboxylic acid.
What is the SMILES notation for 3-methylcyclohexene-1,2-dicarboxylic acid?
The canonical SMILES for 3-methylcyclohexene-1,2-dicarboxylic acid is CC1CCCC(C(=O)O)=C1C(=O)O.
What is the InChIKey of 3-methylcyclohexene-1,2-dicarboxylic acid?
The InChIKey is DWRWRXAXFHRUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-5-3-2-4-6(8(10)11)7(5)9(12)13/h5H,2-4H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 3-methylcyclohexene-1,2-dicarboxylic acid?
3-methylcyclohexene-1,2-dicarboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcyclohexene-1,2-dicarboxylic acid is sourced from PubChem (CID 23506162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).