4H-1,3-dioxin-5-yl prop-2-enoate

C7H8O4 — CID 168866481

IUPAC4H-1,3-dioxin-5-yl prop-2-enoate
SMILESC=CC(=O)OC1=COCOC1
InChIInChI=1S/C7H8O4/c1-2-7(8)11-6-3-9-5-10-4-6/h2-3H,1,4-5H2
InChIKeyXQRBPYFBPINICF-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.56
Rot. Bonds2

About 4H-1,3-dioxin-5-yl prop-2-enoate

4H-1,3-dioxin-5-yl prop-2-enoate (PubChem CID 168866481) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 4H-1,3-dioxin-5-yl prop-2-enoate.

Molecular Properties

Compound Name4H-1,3-dioxin-5-yl prop-2-enoate
PubChem CID168866481
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name4H-1,3-dioxin-5-yl prop-2-enoate
SMILESC=CC(=O)OC1=COCOC1
InChIInChI=1S/C7H8O4/c1-2-7(8)11-6-3-9-5-10-4-6/h2-3H,1,4-5H2
InChIKeyXQRBPYFBPINICF-UHFFFAOYSA-N
XLogP0.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

oxirane;phenyl prop-2-enoate
CID 87443709
[4-(1,3-dioxetan-2-yl)phenyl] prop-2-enoate
CID 122683290
[4-[4-(4-prop-2-enoyloxyphenyl)sulfanylphenyl]sulfanylphenyl] prop-2-enoate
CID 59739086
selenophen-2-yl prop-2-enoate
CID 154460568
5-(4H-1,3-dioxin-5-yl)-4H-1,3-dioxine
CID 13275526
[4-[4-(2-oxobut-3-enyl)phenyl]phenyl] prop-2-enoate
CID 134168478
oxirane;prop-2-enoyloxy prop-2-eneperoxoate
CID 88522939
(2,3-dihydroxycyclopenta-1,3-dien-1-yl) prop-2-enoate
CID 70478424
(4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 70427728
prop-2-enoyl oxirene-2-carboperoxoate;hydrate
CID 156773444
[3,5-dichloro-4-(2,6-dichloro-4-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 70544531
[4-[bis(4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate
CID 90224723

Frequently Asked Questions

What is the IUPAC name of 4H-1,3-dioxin-5-yl prop-2-enoate?
The IUPAC name of 4H-1,3-dioxin-5-yl prop-2-enoate (CID 168866481) is 4H-1,3-dioxin-5-yl prop-2-enoate.
What is the SMILES notation for 4H-1,3-dioxin-5-yl prop-2-enoate?
The canonical SMILES for 4H-1,3-dioxin-5-yl prop-2-enoate is C=CC(=O)OC1=COCOC1.
What is the InChIKey of 4H-1,3-dioxin-5-yl prop-2-enoate?
The InChIKey is XQRBPYFBPINICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-2-7(8)11-6-3-9-5-10-4-6/h2-3H,1,4-5H2.
What are the key properties of 4H-1,3-dioxin-5-yl prop-2-enoate?
4H-1,3-dioxin-5-yl prop-2-enoate has a molecular weight of 156.14 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-1,3-dioxin-5-yl prop-2-enoate is sourced from PubChem (CID 168866481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).