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

C8H16O2 — CID 14938156

IUPAC4-(3,3-dimethyloxiran-2-yl)butan-2-ol
SMILESCC(O)CCC1OC1(C)C
InChIInChI=1S/C8H16O2/c1-6(9)4-5-7-8(2,3)10-7/h6-7,9H,4-5H2,1-3H3
InChIKeyGXZPUBSSSITOLV-UHFFFAOYSA-N
MW144.21 g/mol
LogP1.32
Rot. Bonds3

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

4-(3,3-dimethyloxiran-2-yl)butan-2-ol (PubChem CID 14938156) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is 4-(3,3-dimethyloxiran-2-yl)butan-2-ol.

Molecular Properties

Compound Name4-(3,3-dimethyloxiran-2-yl)butan-2-ol
PubChem CID14938156
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name4-(3,3-dimethyloxiran-2-yl)butan-2-ol
SMILESCC(O)CCC1OC1(C)C
InChIInChI=1S/C8H16O2/c1-6(9)4-5-7-8(2,3)10-7/h6-7,9H,4-5H2,1-3H3
InChIKeyGXZPUBSSSITOLV-UHFFFAOYSA-N
XLogP1.32
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.32
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 4-(3,3-dimethyloxiran-2-yl)butan-2-ol?
The IUPAC name of 4-(3,3-dimethyloxiran-2-yl)butan-2-ol (CID 14938156) is 4-(3,3-dimethyloxiran-2-yl)butan-2-ol.
What is the SMILES notation for 4-(3,3-dimethyloxiran-2-yl)butan-2-ol?
The canonical SMILES for 4-(3,3-dimethyloxiran-2-yl)butan-2-ol is CC(O)CCC1OC1(C)C.
What is the InChIKey of 4-(3,3-dimethyloxiran-2-yl)butan-2-ol?
The InChIKey is GXZPUBSSSITOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-6(9)4-5-7-8(2,3)10-7/h6-7,9H,4-5H2,1-3H3.
What are the key properties of 4-(3,3-dimethyloxiran-2-yl)butan-2-ol?
4-(3,3-dimethyloxiran-2-yl)butan-2-ol has a molecular weight of 144.21 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dimethyloxiran-2-yl)butan-2-ol is sourced from PubChem (CID 14938156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).