2-cyclohexyl-3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

C14H22O3 — CID 152707167

IUPAC2-cyclohexyl-3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCC1(C(=O)O)CCC2OC2C1C1CCCCC1
InChIInChI=1S/C14H22O3/c1-14(13(15)16)8-7-10-12(17-10)11(14)9-5-3-2-4-6-9/h9-12H,2-8H2,1H3,(H,15,16)
InChIKeyZSUXGMHDXPDQBX-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.84
Rot. Bonds2

About 2-cyclohexyl-3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

2-cyclohexyl-3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 152707167) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-cyclohexyl-3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name2-cyclohexyl-3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID152707167
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2-cyclohexyl-3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCC1(C(=O)O)CCC2OC2C1C1CCCCC1
InChIInChI=1S/C14H22O3/c1-14(13(15)16)8-7-10-12(17-10)11(14)9-5-3-2-4-6-9/h9-12H,2-8H2,1H3,(H,15,16)
InChIKeyZSUXGMHDXPDQBX-UHFFFAOYSA-N
XLogP2.84
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-cyclohexyl-3-methyl-7-oxabicyclo[4.1.0]heptane-3-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 2-cyclohexyl-3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of 2-cyclohexyl-3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (CID 152707167) is 2-cyclohexyl-3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for 2-cyclohexyl-3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for 2-cyclohexyl-3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is CC1(C(=O)O)CCC2OC2C1C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is ZSUXGMHDXPDQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-14(13(15)16)8-7-10-12(17-10)11(14)9-5-3-2-4-6-9/h9-12H,2-8H2,1H3,(H,15,16).
What are the key properties of 2-cyclohexyl-3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
2-cyclohexyl-3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 238.33 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 152707167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).