2,2-dimethylcyclobutane-1-carboxylic acid

C7H12O2 — CID 544657

IUPAC2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCC1(C)CCC1C(=O)O
InChIInChI=1S/C7H12O2/c1-7(2)4-3-5(7)6(8)9/h5H,3-4H2,1-2H3,(H,8,9)
InChIKeyWZUBYJLFSCGSNR-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.51
Rot. Bonds1

About 2,2-dimethylcyclobutane-1-carboxylic acid

2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 544657) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID544657
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCC1(C)CCC1C(=O)O
InChIInChI=1S/C7H12O2/c1-7(2)4-3-5(7)6(8)9/h5H,3-4H2,1-2H3,(H,8,9)
InChIKeyWZUBYJLFSCGSNR-UHFFFAOYSA-N
XLogP1.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 2,2-dimethylcyclobutane-1-carboxylic acid (CID 544657) is 2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethylcyclobutane-1-carboxylic acid is CC1(C)CCC1C(=O)O.
What is the InChIKey of 2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is WZUBYJLFSCGSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-7(2)4-3-5(7)6(8)9/h5H,3-4H2,1-2H3,(H,8,9).
What are the key properties of 2,2-dimethylcyclobutane-1-carboxylic acid?
2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 128.17 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 544657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).