2-but-2-en-2-yl-1,3-dioxetane

C6H10O2 — CID 123232646

IUPAC2-but-2-en-2-yl-1,3-dioxetane
SMILESCC=C(C)C1OCO1
InChIInChI=1S/C6H10O2/c1-3-5(2)6-7-4-8-6/h3,6H,4H2,1-2H3
InChIKeyPKHUGENIMGRMLL-UHFFFAOYSA-N
MW114.14 g/mol
LogP1.28
Rot. Bonds1

About 2-but-2-en-2-yl-1,3-dioxetane

2-but-2-en-2-yl-1,3-dioxetane (PubChem CID 123232646) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is 2-but-2-en-2-yl-1,3-dioxetane.

Molecular Properties

Compound Name2-but-2-en-2-yl-1,3-dioxetane
PubChem CID123232646
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name2-but-2-en-2-yl-1,3-dioxetane
SMILESCC=C(C)C1OCO1
InChIInChI=1S/C6H10O2/c1-3-5(2)6-7-4-8-6/h3,6H,4H2,1-2H3
InChIKeyPKHUGENIMGRMLL-UHFFFAOYSA-N
XLogP1.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-[(E)-but-2-en-2-yl]-1,3-dioxolan-4-yl]methanol;ethane
CID 145109293
[(4R,5R)-2-[(E)-but-2-en-2-yl]-5-(hydroxymethyl)-1,3-dioxolan-4-yl]methanol
CID 23240872
2-but-2-en-2-yloxolane
CID 69493710
1-(1,3-dioxetan-2-yl)prop-1-en-2-amine
CID 173487591
6-[(E)-but-2-en-2-yl]-3-methyl-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan
CID 163802098
2-(4-methoxybut-2-en-2-yl)-1,3-dioxolane
CID 54355827
(2S)-2-[(Z)-but-2-en-2-yl]-3-methyl-2,5-dihydrofuran
CID 59047503
ethane;4-ethenyl-5-[(Z)-prop-1-enyl]-1,3-dioxolane
CID 143261797
(4R,5S)-4,5-dimethyl-1,3-dioxolane
CID 13085378
4-methyl-1-(oxiran-2-yl)pent-3-en-1-ol
CID 23045524
(2E,4E,6E,8E,10Z)-11-(5,5-dimethyl-1,3-dioxan-2-yl)dodeca-2,4,6,8,10-pentaenal
CID 22145500
ethane;2-methyloxirane;prop-1-ene
CID 159933828

Frequently Asked Questions

What is the IUPAC name of 2-but-2-en-2-yl-1,3-dioxetane?
The IUPAC name of 2-but-2-en-2-yl-1,3-dioxetane (CID 123232646) is 2-but-2-en-2-yl-1,3-dioxetane.
What is the SMILES notation for 2-but-2-en-2-yl-1,3-dioxetane?
The canonical SMILES for 2-but-2-en-2-yl-1,3-dioxetane is CC=C(C)C1OCO1.
What is the InChIKey of 2-but-2-en-2-yl-1,3-dioxetane?
The InChIKey is PKHUGENIMGRMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-3-5(2)6-7-4-8-6/h3,6H,4H2,1-2H3.
What are the key properties of 2-but-2-en-2-yl-1,3-dioxetane?
2-but-2-en-2-yl-1,3-dioxetane has a molecular weight of 114.14 g/mol, XLogP of 1.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-en-2-yl-1,3-dioxetane is sourced from PubChem (CID 123232646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).