4-prop-1-en-2-yloxetan-2-one

C6H8O2 — CID 13129881

IUPAC4-prop-1-en-2-yloxetan-2-one
SMILESC=C(C)C1CC(=O)O1
InChIInChI=1S/C6H8O2/c1-4(2)5-3-6(7)8-5/h5H,1,3H2,2H3
InChIKeyZKIGDRMAJHDRMZ-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.88
Rot. Bonds1

About 4-prop-1-en-2-yloxetan-2-one

4-prop-1-en-2-yloxetan-2-one (PubChem CID 13129881) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 4-prop-1-en-2-yloxetan-2-one.

Molecular Properties

Compound Name4-prop-1-en-2-yloxetan-2-one
PubChem CID13129881
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name4-prop-1-en-2-yloxetan-2-one
SMILESC=C(C)C1CC(=O)O1
InChIInChI=1S/C6H8O2/c1-4(2)5-3-6(7)8-5/h5H,1,3H2,2H3
InChIKeyZKIGDRMAJHDRMZ-UHFFFAOYSA-N
XLogP0.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-prop-1-en-2-yloxetan-2-one?
The IUPAC name of 4-prop-1-en-2-yloxetan-2-one (CID 13129881) is 4-prop-1-en-2-yloxetan-2-one.
What is the SMILES notation for 4-prop-1-en-2-yloxetan-2-one?
The canonical SMILES for 4-prop-1-en-2-yloxetan-2-one is C=C(C)C1CC(=O)O1.
What is the InChIKey of 4-prop-1-en-2-yloxetan-2-one?
The InChIKey is ZKIGDRMAJHDRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-4(2)5-3-6(7)8-5/h5H,1,3H2,2H3.
What are the key properties of 4-prop-1-en-2-yloxetan-2-one?
4-prop-1-en-2-yloxetan-2-one has a molecular weight of 112.13 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-1-en-2-yloxetan-2-one is sourced from PubChem (CID 13129881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).