1-(oxiran-2-yl)butan-2-ol

C6H12O2 — CID 18506426

IUPAC1-(oxiran-2-yl)butan-2-ol
SMILESCCC(O)CC1CO1
InChIInChI=1S/C6H12O2/c1-2-5(7)3-6-4-8-6/h5-7H,2-4H2,1H3
InChIKeyHUUXOKLITMBBCB-UHFFFAOYSA-N
MW116.16 g/mol
LogP0.55
Rot. Bonds3

About 1-(oxiran-2-yl)butan-2-ol

1-(oxiran-2-yl)butan-2-ol (PubChem CID 18506426) has the molecular formula C6H12O2 and a molecular weight of 116.16 g/mol. Its IUPAC name is 1-(oxiran-2-yl)butan-2-ol.

Molecular Properties

Compound Name1-(oxiran-2-yl)butan-2-ol
PubChem CID18506426
Molecular FormulaC6H12O2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name1-(oxiran-2-yl)butan-2-ol
SMILESCCC(O)CC1CO1
InChIInChI=1S/C6H12O2/c1-2-5(7)3-6-4-8-6/h5-7H,2-4H2,1H3
InChIKeyHUUXOKLITMBBCB-UHFFFAOYSA-N
XLogP0.55
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(oxiran-2-yl)butan-2-ol 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-(oxiran-2-yl)butan-2-ol?
The IUPAC name of 1-(oxiran-2-yl)butan-2-ol (CID 18506426) is 1-(oxiran-2-yl)butan-2-ol.
What is the SMILES notation for 1-(oxiran-2-yl)butan-2-ol?
The canonical SMILES for 1-(oxiran-2-yl)butan-2-ol is CCC(O)CC1CO1.
What is the InChIKey of 1-(oxiran-2-yl)butan-2-ol?
The InChIKey is HUUXOKLITMBBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-2-5(7)3-6-4-8-6/h5-7H,2-4H2,1H3.
What are the key properties of 1-(oxiran-2-yl)butan-2-ol?
1-(oxiran-2-yl)butan-2-ol has a molecular weight of 116.16 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxiran-2-yl)butan-2-ol is sourced from PubChem (CID 18506426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).