(E)-3-(1,3-benzodioxol-5-yl)prop-2-enal

C10H8O3 — CID 5374493

IUPAC(E)-3-(1,3-benzodioxol-5-yl)prop-2-enal
SMILESO=C/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C10H8O3/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h1-6H,7H2/b2-1+
InChIKeyHZUFMSJUNLSDSZ-OWOJBTEDSA-N
MW176.17 g/mol
LogP1.63
Rot. Bonds2

About (E)-3-(1,3-benzodioxol-5-yl)prop-2-enal

(E)-3-(1,3-benzodioxol-5-yl)prop-2-enal (PubChem CID 5374493) has the molecular formula C10H8O3 and a molecular weight of 176.17 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)prop-2-enal
PubChem CID5374493
Molecular FormulaC10H8O3
Molecular Weight176.17 g/mol
Exact Mass176.05
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)prop-2-enal
SMILESO=C/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C10H8O3/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h1-6H,7H2/b2-1+
InChIKeyHZUFMSJUNLSDSZ-OWOJBTEDSA-N
XLogP1.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
CID 13001439
5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride
CID 71404419
5-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 11310703
formaldehyde;5-[(E)-prop-1-enyl]-1,3-benzodioxole
CID 6442051
5-(1,3-benzodioxol-5-yl)-N,N-dimethylpenta-2,4-dienamide
CID 3065846
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
1-(1-aminocyclobutyl)-5-(1,3-benzodioxol-5-yl)penta-2,4-dien-1-one
CID 175364449
5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide
CID 3054389
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
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
CID 11471237
(2E)-5-(1,3-benzodioxol-5-yl)-N,N-bis(2-chloroethyl)penta-2,4-dienamide
CID 88784314

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)prop-2-enal?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)prop-2-enal (CID 5374493) is (E)-3-(1,3-benzodioxol-5-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)prop-2-enal?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)prop-2-enal is O=C/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)prop-2-enal?
The InChIKey is HZUFMSJUNLSDSZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H8O3/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h1-6H,7H2/b2-1+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)prop-2-enal?
(E)-3-(1,3-benzodioxol-5-yl)prop-2-enal has a molecular weight of 176.17 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)prop-2-enal is sourced from PubChem (CID 5374493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).