2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,3-dihydropyran-6-one

C14H12O4 — CID 122677448

IUPAC2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,3-dihydropyran-6-one
SMILESO=C1C=CCC(/C=C/c2ccc3c(c2)OCO3)O1
InChIInChI=1S/C14H12O4/c15-14-3-1-2-11(18-14)6-4-10-5-7-12-13(8-10)17-9-16-12/h1,3-8,11H,2,9H2/b6-4+
InChIKeyPUGSEFDQXXJTKW-GQCTYLIASA-N
MW244.25 g/mol
LogP2.30
Rot. Bonds2

About 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,3-dihydropyran-6-one

2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,3-dihydropyran-6-one (PubChem CID 122677448) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,3-dihydropyran-6-one
PubChem CID122677448
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,3-dihydropyran-6-one
SMILESO=C1C=CCC(/C=C/c2ccc3c(c2)OCO3)O1
InChIInChI=1S/C14H12O4/c15-14-3-1-2-11(18-14)6-4-10-5-7-12-13(8-10)17-9-16-12/h1,3-8,11H,2,9H2/b6-4+
InChIKeyPUGSEFDQXXJTKW-GQCTYLIASA-N
XLogP2.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(Z)-2-phenylethenyl]-2,3-dihydropyran-6-one
CID 11229405
(E)-3-(1,3-benzodioxol-5-yl)prop-2-enal
CID 5374493
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3,4-dimethoxy-2,3-dihydropyran-6-one
CID 5371651
5-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 11310703
formaldehyde;5-[(E)-prop-1-enyl]-1,3-benzodioxole
CID 6442051
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid
CID 175378498
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
CID 13001439
1,3-benzodioxole-5-carbaldehyde;5-[(E)-2-nitroethenyl]-1,3-benzodioxole
CID 87937573
(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enal;ethane
CID 143300593
[2,4-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone
CID 10962837
2-(1,3-benzodioxol-5-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
CID 171150785

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,3-dihydropyran-6-one?
The IUPAC name of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,3-dihydropyran-6-one (CID 122677448) is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,3-dihydropyran-6-one?
The canonical SMILES for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,3-dihydropyran-6-one is O=C1C=CCC(/C=C/c2ccc3c(c2)OCO3)O1.
What is the InChIKey of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,3-dihydropyran-6-one?
The InChIKey is PUGSEFDQXXJTKW-GQCTYLIASA-N. The full InChI is InChI=1S/C14H12O4/c15-14-3-1-2-11(18-14)6-4-10-5-7-12-13(8-10)17-9-16-12/h1,3-8,11H,2,9H2/b6-4+.
What are the key properties of 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,3-dihydropyran-6-one?
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,3-dihydropyran-6-one has a molecular weight of 244.25 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 122677448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).