2-methylcyclobuta-1,3-diene-1-carboxylic acid

C6H6O2 — CID 91252808

IUPAC2-methylcyclobuta-1,3-diene-1-carboxylic acid
SMILESCC1=C(C(=O)O)C=C1
InChIInChI=1S/C6H6O2/c1-4-2-3-5(4)6(7)8/h2-3H,1H3,(H,7,8)
InChIKeyPLQAETZJEQKLFK-UHFFFAOYSA-N
MW110.11 g/mol
LogP0.96
Rot. Bonds1

About 2-methylcyclobuta-1,3-diene-1-carboxylic acid

2-methylcyclobuta-1,3-diene-1-carboxylic acid (PubChem CID 91252808) has the molecular formula C6H6O2 and a molecular weight of 110.11 g/mol. Its IUPAC name is 2-methylcyclobuta-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name2-methylcyclobuta-1,3-diene-1-carboxylic acid
PubChem CID91252808
Molecular FormulaC6H6O2
Molecular Weight110.11 g/mol
Exact Mass110.04
IUPAC Name2-methylcyclobuta-1,3-diene-1-carboxylic acid
SMILESCC1=C(C(=O)O)C=C1
InChIInChI=1S/C6H6O2/c1-4-2-3-5(4)6(7)8/h2-3H,1H3,(H,7,8)
InChIKeyPLQAETZJEQKLFK-UHFFFAOYSA-N
XLogP0.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.11
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methylcyclobuta-1,3-diene-1-carboxylic acid?
The IUPAC name of 2-methylcyclobuta-1,3-diene-1-carboxylic acid (CID 91252808) is 2-methylcyclobuta-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 2-methylcyclobuta-1,3-diene-1-carboxylic acid?
The canonical SMILES for 2-methylcyclobuta-1,3-diene-1-carboxylic acid is CC1=C(C(=O)O)C=C1.
What is the InChIKey of 2-methylcyclobuta-1,3-diene-1-carboxylic acid?
The InChIKey is PLQAETZJEQKLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2/c1-4-2-3-5(4)6(7)8/h2-3H,1H3,(H,7,8).
What are the key properties of 2-methylcyclobuta-1,3-diene-1-carboxylic acid?
2-methylcyclobuta-1,3-diene-1-carboxylic acid has a molecular weight of 110.11 g/mol, XLogP of 0.96, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylcyclobuta-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 91252808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).