1-methylcyclohexa-2,5-diene-1,4-dicarboxylic acid

C9H10O4 — CID 22623526

IUPAC1-methylcyclohexa-2,5-diene-1,4-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC(C(=O)O)C=C1
InChIInChI=1S/C9H10O4/c1-9(8(12)13)4-2-6(3-5-9)7(10)11/h2-6H,1H3,(H,10,11)(H,12,13)
InChIKeyQFIDZORHLYXRFS-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.90
Rot. Bonds2

About 1-methylcyclohexa-2,5-diene-1,4-dicarboxylic acid

1-methylcyclohexa-2,5-diene-1,4-dicarboxylic acid (PubChem CID 22623526) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 1-methylcyclohexa-2,5-diene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name1-methylcyclohexa-2,5-diene-1,4-dicarboxylic acid
PubChem CID22623526
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name1-methylcyclohexa-2,5-diene-1,4-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC(C(=O)O)C=C1
InChIInChI=1S/C9H10O4/c1-9(8(12)13)4-2-6(3-5-9)7(10)11/h2-6H,1H3,(H,10,11)(H,12,13)
InChIKeyQFIDZORHLYXRFS-UHFFFAOYSA-N
XLogP0.90
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.90
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-methylcyclohexa-2,5-diene-1,4-dicarboxylic acid?
The IUPAC name of 1-methylcyclohexa-2,5-diene-1,4-dicarboxylic acid (CID 22623526) is 1-methylcyclohexa-2,5-diene-1,4-dicarboxylic acid.
What is the SMILES notation for 1-methylcyclohexa-2,5-diene-1,4-dicarboxylic acid?
The canonical SMILES for 1-methylcyclohexa-2,5-diene-1,4-dicarboxylic acid is CC1(C(=O)O)C=CC(C(=O)O)C=C1.
What is the InChIKey of 1-methylcyclohexa-2,5-diene-1,4-dicarboxylic acid?
The InChIKey is QFIDZORHLYXRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-9(8(12)13)4-2-6(3-5-9)7(10)11/h2-6H,1H3,(H,10,11)(H,12,13).
What are the key properties of 1-methylcyclohexa-2,5-diene-1,4-dicarboxylic acid?
1-methylcyclohexa-2,5-diene-1,4-dicarboxylic acid has a molecular weight of 182.17 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcyclohexa-2,5-diene-1,4-dicarboxylic acid is sourced from PubChem (CID 22623526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).