2-methyl-7-oxabicyclo[4.1.0]heptan-3-ol

C7H12O2 — CID 12820464

IUPAC2-methyl-7-oxabicyclo[4.1.0]heptan-3-ol
SMILESCC1C(O)CCC2OC21
InChIInChI=1S/C7H12O2/c1-4-5(8)2-3-6-7(4)9-6/h4-8H,2-3H2,1H3
InChIKeyCPWDJJVMOWAMBE-UHFFFAOYSA-N
MW128.17 g/mol
LogP0.54
Rot. Bonds

About 2-methyl-7-oxabicyclo[4.1.0]heptan-3-ol

2-methyl-7-oxabicyclo[4.1.0]heptan-3-ol (PubChem CID 12820464) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 2-methyl-7-oxabicyclo[4.1.0]heptan-3-ol.

Molecular Properties

Compound Name2-methyl-7-oxabicyclo[4.1.0]heptan-3-ol
PubChem CID12820464
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name2-methyl-7-oxabicyclo[4.1.0]heptan-3-ol
SMILESCC1C(O)CCC2OC21
InChIInChI=1S/C7H12O2/c1-4-5(8)2-3-6-7(4)9-6/h4-8H,2-3H2,1H3
InChIKeyCPWDJJVMOWAMBE-UHFFFAOYSA-N
XLogP0.54
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-oxabicyclo[4.1.0]heptan-3-ol?
The IUPAC name of 2-methyl-7-oxabicyclo[4.1.0]heptan-3-ol (CID 12820464) is 2-methyl-7-oxabicyclo[4.1.0]heptan-3-ol.
What is the SMILES notation for 2-methyl-7-oxabicyclo[4.1.0]heptan-3-ol?
The canonical SMILES for 2-methyl-7-oxabicyclo[4.1.0]heptan-3-ol is CC1C(O)CCC2OC21.
What is the InChIKey of 2-methyl-7-oxabicyclo[4.1.0]heptan-3-ol?
The InChIKey is CPWDJJVMOWAMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-4-5(8)2-3-6-7(4)9-6/h4-8H,2-3H2,1H3.
What are the key properties of 2-methyl-7-oxabicyclo[4.1.0]heptan-3-ol?
2-methyl-7-oxabicyclo[4.1.0]heptan-3-ol has a molecular weight of 128.17 g/mol, XLogP of 0.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-oxabicyclo[4.1.0]heptan-3-ol is sourced from PubChem (CID 12820464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).