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

C8H10O2 — CID 12663246

IUPAC4-methylcyclohexa-2,5-diene-1-carboxylic acid
SMILESCC1C=CC(C(=O)O)C=C1
InChIInChI=1S/C8H10O2/c1-6-2-4-7(5-3-6)8(9)10/h2-7H,1H3,(H,9,10)
InChIKeyGPDYVXSUIDBAIP-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.45
Rot. Bonds1

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

4-methylcyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 12663246) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 4-methylcyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-methylcyclohexa-2,5-diene-1-carboxylic acid
PubChem CID12663246
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name4-methylcyclohexa-2,5-diene-1-carboxylic acid
SMILESCC1C=CC(C(=O)O)C=C1
InChIInChI=1S/C8H10O2/c1-6-2-4-7(5-3-6)8(9)10/h2-7H,1H3,(H,9,10)
InChIKeyGPDYVXSUIDBAIP-UHFFFAOYSA-N
XLogP1.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-methylcyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 4-methylcyclohexa-2,5-diene-1-carboxylic acid (CID 12663246) is 4-methylcyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-methylcyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 4-methylcyclohexa-2,5-diene-1-carboxylic acid is CC1C=CC(C(=O)O)C=C1.
What is the InChIKey of 4-methylcyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is GPDYVXSUIDBAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-6-2-4-7(5-3-6)8(9)10/h2-7H,1H3,(H,9,10).
What are the key properties of 4-methylcyclohexa-2,5-diene-1-carboxylic acid?
4-methylcyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 138.17 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylcyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 12663246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).