4-propa-1,2-dienyl-1,3-dioxolan-2-one

C6H6O3 — CID 171396727

IUPAC4-propa-1,2-dienyl-1,3-dioxolan-2-one
SMILESC=C=CC1COC(=O)O1
InChIInChI=1S/C6H6O3/c1-2-3-5-4-8-6(7)9-5/h3,5H,1,4H2
InChIKeyYVWHTUBRUXMKGU-UHFFFAOYSA-N
MW126.11 g/mol
LogP0.86
Rot. Bonds1

About 4-propa-1,2-dienyl-1,3-dioxolan-2-one

4-propa-1,2-dienyl-1,3-dioxolan-2-one (PubChem CID 171396727) has the molecular formula C6H6O3 and a molecular weight of 126.11 g/mol. Its IUPAC name is 4-propa-1,2-dienyl-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-propa-1,2-dienyl-1,3-dioxolan-2-one
PubChem CID171396727
Molecular FormulaC6H6O3
Molecular Weight126.11 g/mol
Exact Mass126.03
IUPAC Name4-propa-1,2-dienyl-1,3-dioxolan-2-one
SMILESC=C=CC1COC(=O)O1
InChIInChI=1S/C6H6O3/c1-2-3-5-4-8-6(7)9-5/h3,5H,1,4H2
InChIKeyYVWHTUBRUXMKGU-UHFFFAOYSA-N
XLogP0.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-dioxolan-2-one;4-ethenyl-1,3-dioxolan-2-one;hydrofluoride
CID 175258508
4-but-1-enyl-1,3-dioxolan-2-one
CID 54143816
4-deca-1,9-dienyl-1,3-dioxolan-2-one
CID 146800638
(4R)-4-[(E)-hept-1-enyl]-1,3-dioxolan-2-one
CID 11389786
4-ethenyl-1,3-dioxolan-2-one;2-methylbenzene-1,3-dicarboxylic acid
CID 174813314
CID 172774171
CID 172774171
formamide;4-methyl-1,3-dioxolan-2-one
CID 157162326
4,5-dihydroxy-1,3-dioxan-2-one
CID 139816851
4-hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaenyl-1,3-dioxolan-2-one;4-hexacosyl-1,3-dioxolan-2-one
CID 162277518
(2-oxo-1,3-dioxolan-4-yl) hypofluorite
CID 118636639
(4S)-4-(hydroxymethyl)-1,3-dioxolan-2-one
CID 10080384
4-(aminomethyl)-1,3-dioxolan-2-one
CID 22011126

Frequently Asked Questions

What is the IUPAC name of 4-propa-1,2-dienyl-1,3-dioxolan-2-one?
The IUPAC name of 4-propa-1,2-dienyl-1,3-dioxolan-2-one (CID 171396727) is 4-propa-1,2-dienyl-1,3-dioxolan-2-one.
What is the SMILES notation for 4-propa-1,2-dienyl-1,3-dioxolan-2-one?
The canonical SMILES for 4-propa-1,2-dienyl-1,3-dioxolan-2-one is C=C=CC1COC(=O)O1.
What is the InChIKey of 4-propa-1,2-dienyl-1,3-dioxolan-2-one?
The InChIKey is YVWHTUBRUXMKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3/c1-2-3-5-4-8-6(7)9-5/h3,5H,1,4H2.
What are the key properties of 4-propa-1,2-dienyl-1,3-dioxolan-2-one?
4-propa-1,2-dienyl-1,3-dioxolan-2-one has a molecular weight of 126.11 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propa-1,2-dienyl-1,3-dioxolan-2-one is sourced from PubChem (CID 171396727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).