4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-ol

C7H12O3 — CID 18506384

IUPAC4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-ol
SMILESOCC1CC(O)C2OC2C1
InChIInChI=1S/C7H12O3/c8-3-4-1-5(9)7-6(2-4)10-7/h4-9H,1-3H2
InChIKeyWYQOVSZYUDHDIH-UHFFFAOYSA-N
MW144.17 g/mol
LogP-0.48
Rot. Bonds1

About 4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-ol

4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-ol (PubChem CID 18506384) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-ol.

Molecular Properties

Compound Name4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-ol
PubChem CID18506384
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-ol
SMILESOCC1CC(O)C2OC2C1
InChIInChI=1S/C7H12O3/c8-3-4-1-5(9)7-6(2-4)10-7/h4-9H,1-3H2
InChIKeyWYQOVSZYUDHDIH-UHFFFAOYSA-N
XLogP-0.48
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-ol?
The IUPAC name of 4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-ol (CID 18506384) is 4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-ol.
What is the SMILES notation for 4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-ol?
The canonical SMILES for 4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-ol is OCC1CC(O)C2OC2C1.
What is the InChIKey of 4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-ol?
The InChIKey is WYQOVSZYUDHDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c8-3-4-1-5(9)7-6(2-4)10-7/h4-9H,1-3H2.
What are the key properties of 4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-ol?
4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-ol has a molecular weight of 144.17 g/mol, XLogP of -0.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptan-2-ol is sourced from PubChem (CID 18506384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).