4-prop-2-enyl-1,3-dioxetan-2-one

C5H6O3 — CID 172773496

IUPAC4-prop-2-enyl-1,3-dioxetan-2-one
SMILESC=CCC1OC(=O)O1
InChIInChI=1S/C5H6O3/c1-2-3-4-7-5(6)8-4/h2,4H,1,3H2
InChIKeyNGUFNPRNIHNSJT-UHFFFAOYSA-N
MW114.10 g/mol
LogP1.06
Rot. Bonds2

About 4-prop-2-enyl-1,3-dioxetan-2-one

4-prop-2-enyl-1,3-dioxetan-2-one (PubChem CID 172773496) has the molecular formula C5H6O3 and a molecular weight of 114.10 g/mol. Its IUPAC name is 4-prop-2-enyl-1,3-dioxetan-2-one.

Molecular Properties

Compound Name4-prop-2-enyl-1,3-dioxetan-2-one
PubChem CID172773496
Molecular FormulaC5H6O3
Molecular Weight114.10 g/mol
Exact Mass114.03
IUPAC Name4-prop-2-enyl-1,3-dioxetan-2-one
SMILESC=CCC1OC(=O)O1
InChIInChI=1S/C5H6O3/c1-2-3-4-7-5(6)8-4/h2,4H,1,3H2
InChIKeyNGUFNPRNIHNSJT-UHFFFAOYSA-N
XLogP1.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-bis(prop-2-enyl)-1,3-dioxolan-2-one
CID 67427940
4-(sulfanylmethyl)-1,3-dioxetan-2-one
CID 140769777
4-(aminomethyl)-1,3-dioxetan-2-one
CID 175900406
2-prop-2-enyl-(213C)1,3-dioxolane
CID 173279538
(4S,6R)-4-benzyl-6-prop-2-enyl-1,3-dioxan-2-one
CID 122388225
3-ethenyloxiran-2-one
CID 19389249
(4S,5S)-4-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-dioxolan-2-one
CID 101074063
4-ethenyl-4H-1,3-dioxin-2-one
CID 89442091
5-methyl-4-prop-2-enyloxolan-2-one
CID 14489431
2-prop-2-enylcyclopent-4-ene-1,3-dione
CID 12877518
(2S)-3-(hydroxymethyl)-2-prop-2-enyl-2H-furan-5-one
CID 122366712
(7R)-7-prop-2-enyloxepan-2-one
CID 12914542

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enyl-1,3-dioxetan-2-one?
The IUPAC name of 4-prop-2-enyl-1,3-dioxetan-2-one (CID 172773496) is 4-prop-2-enyl-1,3-dioxetan-2-one.
What is the SMILES notation for 4-prop-2-enyl-1,3-dioxetan-2-one?
The canonical SMILES for 4-prop-2-enyl-1,3-dioxetan-2-one is C=CCC1OC(=O)O1.
What is the InChIKey of 4-prop-2-enyl-1,3-dioxetan-2-one?
The InChIKey is NGUFNPRNIHNSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3/c1-2-3-4-7-5(6)8-4/h2,4H,1,3H2.
What are the key properties of 4-prop-2-enyl-1,3-dioxetan-2-one?
4-prop-2-enyl-1,3-dioxetan-2-one has a molecular weight of 114.10 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enyl-1,3-dioxetan-2-one is sourced from PubChem (CID 172773496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).