3-methylcyclobutene-1-carboxylic acid

C6H8O2 — CID 14693477

IUPAC3-methylcyclobutene-1-carboxylic acid
SMILESCC1C=C(C(=O)O)C1
InChIInChI=1S/C6H8O2/c1-4-2-5(3-4)6(7)8/h2,4H,3H2,1H3,(H,7,8)
InChIKeyKEPOHQOWBYUEQH-UHFFFAOYSA-N
MW112.13 g/mol
LogP1.04
Rot. Bonds1

About 3-methylcyclobutene-1-carboxylic acid

3-methylcyclobutene-1-carboxylic acid (PubChem CID 14693477) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 3-methylcyclobutene-1-carboxylic acid.

Molecular Properties

Compound Name3-methylcyclobutene-1-carboxylic acid
PubChem CID14693477
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name3-methylcyclobutene-1-carboxylic acid
SMILESCC1C=C(C(=O)O)C1
InChIInChI=1S/C6H8O2/c1-4-2-5(3-4)6(7)8/h2,4H,3H2,1H3,(H,7,8)
InChIKeyKEPOHQOWBYUEQH-UHFFFAOYSA-N
XLogP1.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methylcyclobutene-1-carboxylic acid?
The IUPAC name of 3-methylcyclobutene-1-carboxylic acid (CID 14693477) is 3-methylcyclobutene-1-carboxylic acid.
What is the SMILES notation for 3-methylcyclobutene-1-carboxylic acid?
The canonical SMILES for 3-methylcyclobutene-1-carboxylic acid is CC1C=C(C(=O)O)C1.
What is the InChIKey of 3-methylcyclobutene-1-carboxylic acid?
The InChIKey is KEPOHQOWBYUEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-4-2-5(3-4)6(7)8/h2,4H,3H2,1H3,(H,7,8).
What are the key properties of 3-methylcyclobutene-1-carboxylic acid?
3-methylcyclobutene-1-carboxylic acid has a molecular weight of 112.13 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcyclobutene-1-carboxylic acid is sourced from PubChem (CID 14693477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).