(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one

C11H10O3 — CID 5385558

IUPAC(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
SMILESCC(=O)/C=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C11H10O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h2-6H,7H2,1H3/b3-2-
InChIKeyXIYPXOFSURQTTJ-IHWYPQMZSA-N
MW190.20 g/mol
LogP2.02
Rot. Bonds2

About (Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one

(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one (PubChem CID 5385558) has the molecular formula C11H10O3 and a molecular weight of 190.20 g/mol. Its IUPAC name is (Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
PubChem CID5385558
Molecular FormulaC11H10O3
Molecular Weight190.20 g/mol
Exact Mass190.06
IUPAC Name(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
SMILESCC(=O)/C=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C11H10O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h2-6H,7H2,1H3/b3-2-
InChIKeyXIYPXOFSURQTTJ-IHWYPQMZSA-N
XLogP2.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid
CID 175378498
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
1-(1,3-benzodioxol-5-yl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
CID 747975
5-(1,3-benzodioxol-5-yl)-N,N-dimethylpenta-2,4-dienamide
CID 3065846
(E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one
CID 6433760
(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
CID 173186075
(Z)-6-(1,3-benzodioxol-5-yl)-4-oxohex-5-enoic acid
CID 5357561
(E)-3-(1,3-benzodioxol-5-yl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]prop-2-enamide
CID 107844888
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S,5S)-4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 29056887
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 40521779
5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride
CID 71404419
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
CID 13001439

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one?
The IUPAC name of (Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one (CID 5385558) is (Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one.
What is the SMILES notation for (Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one?
The canonical SMILES for (Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one is CC(=O)/C=C\c1ccc2c(c1)OCO2.
What is the InChIKey of (Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one?
The InChIKey is XIYPXOFSURQTTJ-IHWYPQMZSA-N. The full InChI is InChI=1S/C11H10O3/c1-8(12)2-3-9-4-5-10-11(6-9)14-7-13-10/h2-6H,7H2,1H3/b3-2-.
What are the key properties of (Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one?
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one has a molecular weight of 190.20 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one is sourced from PubChem (CID 5385558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).