2-methylcyclohex-2-ene-1,1-dicarboxylic acid

C9H12O4 — CID 67172707

IUPAC2-methylcyclohex-2-ene-1,1-dicarboxylic acid
SMILESCC1=CCCCC1(C(=O)O)C(=O)O
InChIInChI=1S/C9H12O4/c1-6-4-2-3-5-9(6,7(10)11)8(12)13/h4H,2-3,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyZAUCKOVBDQVTPE-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.27
Rot. Bonds2

About 2-methylcyclohex-2-ene-1,1-dicarboxylic acid

2-methylcyclohex-2-ene-1,1-dicarboxylic acid (PubChem CID 67172707) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-methylcyclohex-2-ene-1,1-dicarboxylic acid.

Molecular Properties

Compound Name2-methylcyclohex-2-ene-1,1-dicarboxylic acid
PubChem CID67172707
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2-methylcyclohex-2-ene-1,1-dicarboxylic acid
SMILESCC1=CCCCC1(C(=O)O)C(=O)O
InChIInChI=1S/C9H12O4/c1-6-4-2-3-5-9(6,7(10)11)8(12)13/h4H,2-3,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyZAUCKOVBDQVTPE-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

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 2-methylcyclohex-2-ene-1,1-dicarboxylic acid?
The IUPAC name of 2-methylcyclohex-2-ene-1,1-dicarboxylic acid (CID 67172707) is 2-methylcyclohex-2-ene-1,1-dicarboxylic acid.
What is the SMILES notation for 2-methylcyclohex-2-ene-1,1-dicarboxylic acid?
The canonical SMILES for 2-methylcyclohex-2-ene-1,1-dicarboxylic acid is CC1=CCCCC1(C(=O)O)C(=O)O.
What is the InChIKey of 2-methylcyclohex-2-ene-1,1-dicarboxylic acid?
The InChIKey is ZAUCKOVBDQVTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-6-4-2-3-5-9(6,7(10)11)8(12)13/h4H,2-3,5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-methylcyclohex-2-ene-1,1-dicarboxylic acid?
2-methylcyclohex-2-ene-1,1-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 2-methylcyclohex-2-ene-1,1-dicarboxylic acid is sourced from PubChem (CID 67172707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).