1-methylcyclohex-4-ene-1,2-dicarboxylic acid

C9H12O4 — CID 3019601

IUPAC1-methylcyclohex-4-ene-1,2-dicarboxylic acid
SMILESCC1(C(=O)O)CC=CCC1C(=O)O
InChIInChI=1S/C9H12O4/c1-9(8(12)13)5-3-2-4-6(9)7(10)11/h2-3,6H,4-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyIIOYAXLMGNWCQN-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.13
Rot. Bonds2

About 1-methylcyclohex-4-ene-1,2-dicarboxylic acid

1-methylcyclohex-4-ene-1,2-dicarboxylic acid (PubChem CID 3019601) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 1-methylcyclohex-4-ene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-methylcyclohex-4-ene-1,2-dicarboxylic acid
PubChem CID3019601
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name1-methylcyclohex-4-ene-1,2-dicarboxylic acid
SMILESCC1(C(=O)O)CC=CCC1C(=O)O
InChIInChI=1S/C9H12O4/c1-9(8(12)13)5-3-2-4-6(9)7(10)11/h2-3,6H,4-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyIIOYAXLMGNWCQN-UHFFFAOYSA-N
XLogP1.13
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 ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-methylcyclohex-4-ene-1,2-dicarboxylic acid?
The IUPAC name of 1-methylcyclohex-4-ene-1,2-dicarboxylic acid (CID 3019601) is 1-methylcyclohex-4-ene-1,2-dicarboxylic acid.
What is the SMILES notation for 1-methylcyclohex-4-ene-1,2-dicarboxylic acid?
The canonical SMILES for 1-methylcyclohex-4-ene-1,2-dicarboxylic acid is CC1(C(=O)O)CC=CCC1C(=O)O.
What is the InChIKey of 1-methylcyclohex-4-ene-1,2-dicarboxylic acid?
The InChIKey is IIOYAXLMGNWCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-9(8(12)13)5-3-2-4-6(9)7(10)11/h2-3,6H,4-5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 1-methylcyclohex-4-ene-1,2-dicarboxylic acid?
1-methylcyclohex-4-ene-1,2-dicarboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcyclohex-4-ene-1,2-dicarboxylic acid is sourced from PubChem (CID 3019601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).