1-(oxetan-2-yl)prop-2-en-1-one

C6H8O2 — CID 154090851

IUPAC1-(oxetan-2-yl)prop-2-en-1-one
SMILESC=CC(=O)C1CCO1
InChIInChI=1S/C6H8O2/c1-2-5(7)6-3-4-8-6/h2,6H,1,3-4H2
InChIKeyDGFZWHYHRXXRHA-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.53
Rot. Bonds2

About 1-(oxetan-2-yl)prop-2-en-1-one

1-(oxetan-2-yl)prop-2-en-1-one (PubChem CID 154090851) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 1-(oxetan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(oxetan-2-yl)prop-2-en-1-one
PubChem CID154090851
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name1-(oxetan-2-yl)prop-2-en-1-one
SMILESC=CC(=O)C1CCO1
InChIInChI=1S/C6H8O2/c1-2-5(7)6-3-4-8-6/h2,6H,1,3-4H2
InChIKeyDGFZWHYHRXXRHA-UHFFFAOYSA-N
XLogP0.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-Ethyloxetan-3-yl)oxypent-1-en-3-one
CID 118482924
6-(2-Oxobut-3-enoxy)hex-1-en-3-one
CID 147998253
2-Prop-2-enyloxetan-3-one
CID 151455138

Frequently Asked Questions

What is the IUPAC name of 1-(oxetan-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(oxetan-2-yl)prop-2-en-1-one (CID 154090851) is 1-(oxetan-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(oxetan-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(oxetan-2-yl)prop-2-en-1-one is C=CC(=O)C1CCO1.
What is the InChIKey of 1-(oxetan-2-yl)prop-2-en-1-one?
The InChIKey is DGFZWHYHRXXRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-2-5(7)6-3-4-8-6/h2,6H,1,3-4H2.
What are the key properties of 1-(oxetan-2-yl)prop-2-en-1-one?
1-(oxetan-2-yl)prop-2-en-1-one has a molecular weight of 112.13 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxetan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 154090851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).