[(E)-4-(1,3-benzodioxol-5-yl)-4-oxobut-2-en-2-yl] acetate

C13H12O5 — CID 15399367

IUPAC[(E)-4-(1,3-benzodioxol-5-yl)-4-oxobut-2-en-2-yl] acetate
SMILESCC(=O)O/C(C)=C/C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H12O5/c1-8(18-9(2)14)5-11(15)10-3-4-12-13(6-10)17-7-16-12/h3-6H,7H2,1-2H3/b8-5+
InChIKeyNOAVCHNTRBMBRJ-VMPITWQZSA-N
MW248.23 g/mol
LogP2.06
Rot. Bonds3

About [(E)-4-(1,3-benzodioxol-5-yl)-4-oxobut-2-en-2-yl] acetate

[(E)-4-(1,3-benzodioxol-5-yl)-4-oxobut-2-en-2-yl] acetate (PubChem CID 15399367) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is [(E)-4-(1,3-benzodioxol-5-yl)-4-oxobut-2-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-4-(1,3-benzodioxol-5-yl)-4-oxobut-2-en-2-yl] acetate
PubChem CID15399367
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name[(E)-4-(1,3-benzodioxol-5-yl)-4-oxobut-2-en-2-yl] acetate
SMILESCC(=O)O/C(C)=C/C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H12O5/c1-8(18-9(2)14)5-11(15)10-3-4-12-13(6-10)17-7-16-12/h3-6H,7H2,1-2H3/b8-5+
InChIKeyNOAVCHNTRBMBRJ-VMPITWQZSA-N
XLogP2.06
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160
(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2-methylpropan-2-yl)oxy]prop-2-en-1-one
CID 11149313
(Z)-4-(1,3-benzodioxol-5-yl)-4-oxo-2-(3,4,5-trimethoxyphenyl)but-2-enenitrile
CID 177458470
CID 59303845
CID 59303845
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8858391
(E)-1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylanilino)prop-2-en-1-one
CID 51045562
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
CID 132529759
methyl 4-[[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 765255
3-(1,3-benzodioxol-5-ylamino)-1-(4-bromophenyl)but-2-en-1-one
CID 1292594
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
CID 39384253
[4-[2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] acetate
CID 154290706
5-[(E)-pent-2-en-3-yl]-1,3-benzodioxole
CID 95366716

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(1,3-benzodioxol-5-yl)-4-oxobut-2-en-2-yl] acetate?
The IUPAC name of [(E)-4-(1,3-benzodioxol-5-yl)-4-oxobut-2-en-2-yl] acetate (CID 15399367) is [(E)-4-(1,3-benzodioxol-5-yl)-4-oxobut-2-en-2-yl] acetate.
What is the SMILES notation for [(E)-4-(1,3-benzodioxol-5-yl)-4-oxobut-2-en-2-yl] acetate?
The canonical SMILES for [(E)-4-(1,3-benzodioxol-5-yl)-4-oxobut-2-en-2-yl] acetate is CC(=O)O/C(C)=C/C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [(E)-4-(1,3-benzodioxol-5-yl)-4-oxobut-2-en-2-yl] acetate?
The InChIKey is NOAVCHNTRBMBRJ-VMPITWQZSA-N. The full InChI is InChI=1S/C13H12O5/c1-8(18-9(2)14)5-11(15)10-3-4-12-13(6-10)17-7-16-12/h3-6H,7H2,1-2H3/b8-5+.
What are the key properties of [(E)-4-(1,3-benzodioxol-5-yl)-4-oxobut-2-en-2-yl] acetate?
[(E)-4-(1,3-benzodioxol-5-yl)-4-oxobut-2-en-2-yl] acetate has a molecular weight of 248.23 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(1,3-benzodioxol-5-yl)-4-oxobut-2-en-2-yl] acetate is sourced from PubChem (CID 15399367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).