4-(3,3-dimethyloxiran-2-yl)-2-(oxiran-2-yl)butan-2-ol

C10H18O3 — CID 537453

IUPAC4-(3,3-dimethyloxiran-2-yl)-2-(oxiran-2-yl)butan-2-ol
SMILESCC(O)(CCC1OC1(C)C)C1CO1
InChIInChI=1S/C10H18O3/c1-9(2)7(13-9)4-5-10(3,11)8-6-12-8/h7-8,11H,4-6H2,1-3H3
InChIKeyWNUGGHMAJKRDQE-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.09
Rot. Bonds4

About 4-(3,3-dimethyloxiran-2-yl)-2-(oxiran-2-yl)butan-2-ol

4-(3,3-dimethyloxiran-2-yl)-2-(oxiran-2-yl)butan-2-ol (PubChem CID 537453) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 4-(3,3-dimethyloxiran-2-yl)-2-(oxiran-2-yl)butan-2-ol.

Molecular Properties

Compound Name4-(3,3-dimethyloxiran-2-yl)-2-(oxiran-2-yl)butan-2-ol
PubChem CID537453
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name4-(3,3-dimethyloxiran-2-yl)-2-(oxiran-2-yl)butan-2-ol
SMILESCC(O)(CCC1OC1(C)C)C1CO1
InChIInChI=1S/C10H18O3/c1-9(2)7(13-9)4-5-10(3,11)8-6-12-8/h7-8,11H,4-6H2,1-3H3
InChIKeyWNUGGHMAJKRDQE-UHFFFAOYSA-N
XLogP1.09
TPSA45.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3,3-dimethyloxiran-2-yl)-2-(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 4-(3,3-dimethyloxiran-2-yl)-2-(oxiran-2-yl)butan-2-ol?
The IUPAC name of 4-(3,3-dimethyloxiran-2-yl)-2-(oxiran-2-yl)butan-2-ol (CID 537453) is 4-(3,3-dimethyloxiran-2-yl)-2-(oxiran-2-yl)butan-2-ol.
What is the SMILES notation for 4-(3,3-dimethyloxiran-2-yl)-2-(oxiran-2-yl)butan-2-ol?
The canonical SMILES for 4-(3,3-dimethyloxiran-2-yl)-2-(oxiran-2-yl)butan-2-ol is CC(O)(CCC1OC1(C)C)C1CO1.
What is the InChIKey of 4-(3,3-dimethyloxiran-2-yl)-2-(oxiran-2-yl)butan-2-ol?
The InChIKey is WNUGGHMAJKRDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-9(2)7(13-9)4-5-10(3,11)8-6-12-8/h7-8,11H,4-6H2,1-3H3.
What are the key properties of 4-(3,3-dimethyloxiran-2-yl)-2-(oxiran-2-yl)butan-2-ol?
4-(3,3-dimethyloxiran-2-yl)-2-(oxiran-2-yl)butan-2-ol has a molecular weight of 186.25 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethyloxiran-2-yl)-2-(oxiran-2-yl)butan-2-ol is sourced from PubChem (CID 537453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).