1-(1,3-benzodioxol-5-yl)ethanone;ethene

C11H12O3 — CID 143061160

IUPAC1-(1,3-benzodioxol-5-yl)ethanone;ethene
SMILESC=C.CC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C9H8O3.C2H4/c1-6(10)7-2-3-8-9(4-7)12-5-11-8;1-2/h2-4H,5H2,1H3;1-2H2
InChIKeyMVBDQRIXDRQETR-UHFFFAOYSA-N
MW192.21 g/mol
LogP2.42
Rot. Bonds1

About 1-(1,3-benzodioxol-5-yl)ethanone;ethene

1-(1,3-benzodioxol-5-yl)ethanone;ethene (PubChem CID 143061160) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)ethanone;ethene.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)ethanone;ethene
PubChem CID143061160
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name1-(1,3-benzodioxol-5-yl)ethanone;ethene
SMILESC=C.CC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C9H8O3.C2H4/c1-6(10)7-2-3-8-9(4-7)12-5-11-8;1-2/h2-4H,5H2,1H3;1-2H2
InChIKeyMVBDQRIXDRQETR-UHFFFAOYSA-N
XLogP2.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone
CID 3935960
CID 59303845
CID 59303845
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
CID 132529759
1-(20-acetyl-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),4,6,9,16,18(23),19,21-decaen-6-yl)ethanone
CID 156516594
1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)ethanone
CID 3911959
2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride
CID 11052984
1-[3-amino-4-(1,3-benzodioxol-5-ylamino)phenyl]ethanone
CID 96667508
[(E)-4-(1,3-benzodioxol-5-yl)-4-oxobut-2-en-2-yl] acetate
CID 15399367
1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methanone
CID 146006397
1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone
CID 43337774
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)ethanone;ethene?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)ethanone;ethene (CID 143061160) is 1-(1,3-benzodioxol-5-yl)ethanone;ethene.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)ethanone;ethene?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)ethanone;ethene is C=C.CC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)ethanone;ethene?
The InChIKey is MVBDQRIXDRQETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3.C2H4/c1-6(10)7-2-3-8-9(4-7)12-5-11-8;1-2/h2-4H,5H2,1H3;1-2H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)ethanone;ethene?
1-(1,3-benzodioxol-5-yl)ethanone;ethene has a molecular weight of 192.21 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)ethanone;ethene is sourced from PubChem (CID 143061160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).