1-methyl-2-oxabicyclo[3.1.1]heptane-4-carboxylic acid

C8H12O3 — CID 155943521

IUPAC1-methyl-2-oxabicyclo[3.1.1]heptane-4-carboxylic acid
SMILESCC12CC(C1)C(C(=O)O)CO2
InChIInChI=1S/C8H12O3/c1-8-2-5(3-8)6(4-11-8)7(9)10/h5-6H,2-4H2,1H3,(H,9,10)
InChIKeyYUGFNARVBCPMRC-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.89
Rot. Bonds1

About 1-methyl-2-oxabicyclo[3.1.1]heptane-4-carboxylic acid

1-methyl-2-oxabicyclo[3.1.1]heptane-4-carboxylic acid (PubChem CID 155943521) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 1-methyl-2-oxabicyclo[3.1.1]heptane-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-oxabicyclo[3.1.1]heptane-4-carboxylic acid
PubChem CID155943521
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name1-methyl-2-oxabicyclo[3.1.1]heptane-4-carboxylic acid
SMILESCC12CC(C1)C(C(=O)O)CO2
InChIInChI=1S/C8H12O3/c1-8-2-5(3-8)6(4-11-8)7(9)10/h5-6H,2-4H2,1H3,(H,9,10)
InChIKeyYUGFNARVBCPMRC-UHFFFAOYSA-N
XLogP0.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-methyl-2-oxabicyclo[3.1.1]heptane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-oxabicyclo[3.1.1]heptane-4-carboxylic acid?
The IUPAC name of 1-methyl-2-oxabicyclo[3.1.1]heptane-4-carboxylic acid (CID 155943521) is 1-methyl-2-oxabicyclo[3.1.1]heptane-4-carboxylic acid.
What is the SMILES notation for 1-methyl-2-oxabicyclo[3.1.1]heptane-4-carboxylic acid?
The canonical SMILES for 1-methyl-2-oxabicyclo[3.1.1]heptane-4-carboxylic acid is CC12CC(C1)C(C(=O)O)CO2.
What is the InChIKey of 1-methyl-2-oxabicyclo[3.1.1]heptane-4-carboxylic acid?
The InChIKey is YUGFNARVBCPMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-8-2-5(3-8)6(4-11-8)7(9)10/h5-6H,2-4H2,1H3,(H,9,10).
What are the key properties of 1-methyl-2-oxabicyclo[3.1.1]heptane-4-carboxylic acid?
1-methyl-2-oxabicyclo[3.1.1]heptane-4-carboxylic acid has a molecular weight of 156.18 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-oxabicyclo[3.1.1]heptane-4-carboxylic acid is sourced from PubChem (CID 155943521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).