1-(oxiran-2-yl)propan-2-one

C5H8O2 — CID 15110788

IUPAC1-(oxiran-2-yl)propan-2-one
SMILESCC(=O)CC1CO1
InChIInChI=1S/C5H8O2/c1-4(6)2-5-3-7-5/h5H,2-3H2,1H3
InChIKeyOCHYDAQZKQNNKU-UHFFFAOYSA-N
MW100.12 g/mol
LogP0.36
Rot. Bonds2

About 1-(oxiran-2-yl)propan-2-one

1-(oxiran-2-yl)propan-2-one (PubChem CID 15110788) has the molecular formula C5H8O2 and a molecular weight of 100.12 g/mol. Its IUPAC name is 1-(oxiran-2-yl)propan-2-one.

Molecular Properties

Compound Name1-(oxiran-2-yl)propan-2-one
PubChem CID15110788
Molecular FormulaC5H8O2
Molecular Weight100.12 g/mol
Exact Mass100.05
IUPAC Name1-(oxiran-2-yl)propan-2-one
SMILESCC(=O)CC1CO1
InChIInChI=1S/C5H8O2/c1-4(6)2-5-3-7-5/h5H,2-3H2,1H3
InChIKeyOCHYDAQZKQNNKU-UHFFFAOYSA-N
XLogP0.36
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.12
LogP ≤ 50.36
H-Bond Donors ≤ 50
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 1-(oxiran-2-yl)propan-2-one?
The IUPAC name of 1-(oxiran-2-yl)propan-2-one (CID 15110788) is 1-(oxiran-2-yl)propan-2-one.
What is the SMILES notation for 1-(oxiran-2-yl)propan-2-one?
The canonical SMILES for 1-(oxiran-2-yl)propan-2-one is CC(=O)CC1CO1.
What is the InChIKey of 1-(oxiran-2-yl)propan-2-one?
The InChIKey is OCHYDAQZKQNNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2/c1-4(6)2-5-3-7-5/h5H,2-3H2,1H3.
What are the key properties of 1-(oxiran-2-yl)propan-2-one?
1-(oxiran-2-yl)propan-2-one has a molecular weight of 100.12 g/mol, XLogP of 0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxiran-2-yl)propan-2-one is sourced from PubChem (CID 15110788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).