3-methylcyclopenta-1,2,4-triene-1-carboxylic acid

C7H6O2 — CID 177396230

IUPAC3-methylcyclopenta-1,2,4-triene-1-carboxylic acid
SMILESCC1=C=C(C(=O)O)C=C1
InChIInChI=1S/C7H6O2/c1-5-2-3-6(4-5)7(8)9/h2-3H,1H3,(H,8,9)
InChIKeyULZPOAUECCBLPH-UHFFFAOYSA-N
MW122.12 g/mol
LogP1.11
Rot. Bonds1

About 3-methylcyclopenta-1,2,4-triene-1-carboxylic acid

3-methylcyclopenta-1,2,4-triene-1-carboxylic acid (PubChem CID 177396230) has the molecular formula C7H6O2 and a molecular weight of 122.12 g/mol. Its IUPAC name is 3-methylcyclopenta-1,2,4-triene-1-carboxylic acid.

Molecular Properties

Compound Name3-methylcyclopenta-1,2,4-triene-1-carboxylic acid
PubChem CID177396230
Molecular FormulaC7H6O2
Molecular Weight122.12 g/mol
Exact Mass122.04
IUPAC Name3-methylcyclopenta-1,2,4-triene-1-carboxylic acid
SMILESCC1=C=C(C(=O)O)C=C1
InChIInChI=1S/C7H6O2/c1-5-2-3-6(4-5)7(8)9/h2-3H,1H3,(H,8,9)
InChIKeyULZPOAUECCBLPH-UHFFFAOYSA-N
XLogP1.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.12
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methylcyclopenta-1,2,4-triene-1-carboxylic acid?
The IUPAC name of 3-methylcyclopenta-1,2,4-triene-1-carboxylic acid (CID 177396230) is 3-methylcyclopenta-1,2,4-triene-1-carboxylic acid.
What is the SMILES notation for 3-methylcyclopenta-1,2,4-triene-1-carboxylic acid?
The canonical SMILES for 3-methylcyclopenta-1,2,4-triene-1-carboxylic acid is CC1=C=C(C(=O)O)C=C1.
What is the InChIKey of 3-methylcyclopenta-1,2,4-triene-1-carboxylic acid?
The InChIKey is ULZPOAUECCBLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2/c1-5-2-3-6(4-5)7(8)9/h2-3H,1H3,(H,8,9).
What are the key properties of 3-methylcyclopenta-1,2,4-triene-1-carboxylic acid?
3-methylcyclopenta-1,2,4-triene-1-carboxylic acid has a molecular weight of 122.12 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcyclopenta-1,2,4-triene-1-carboxylic acid is sourced from PubChem (CID 177396230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).