(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enal;ethane

C13H16O3 — CID 143300593

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enal;ethane
SMILESC/C(C=O)=C\c1ccc2c(c1)OCO2.CC
InChIInChI=1S/C11H10O3.C2H6/c1-8(6-12)4-9-2-3-10-11(5-9)14-7-13-10;1-2/h2-6H,7H2,1H3;1-2H3/b8-4+;
InChIKeyWPRLDXLHJLMGRL-ZFXMFRGYSA-N
MW220.27 g/mol
LogP3.04
Rot. Bonds2

About (E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enal;ethane

(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enal;ethane (PubChem CID 143300593) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enal;ethane.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enal;ethane
PubChem CID143300593
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enal;ethane
SMILESC/C(C=O)=C\c1ccc2c(c1)OCO2.CC
InChIInChI=1S/C11H10O3.C2H6/c1-8(6-12)4-9-2-3-10-11(5-9)14-7-13-10;1-2/h2-6H,7H2,1H3;1-2H3/b8-4+;
InChIKeyWPRLDXLHJLMGRL-ZFXMFRGYSA-N
XLogP3.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 53.04
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)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
CID 173186075
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid
CID 11090237
(Z)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-ol
CID 143128827
(Z)-2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 5397527
2-acetamido-3-(1,3-benzodioxol-5-yl)prop-2-enoic acid
CID 723289
(2E,4E)-5-(1,3-benzodioxol-5-yl)-4-methyl-1-morpholin-4-ylpenta-2,4-dien-1-one
CID 11956725
(Z)-1-(1,3-benzodioxol-5-yl)-2-hydroxy-4-methylpent-1-en-3-one
CID 130434088
(E)-3-(1,3-benzodioxol-5-yl)prop-2-enal
CID 5374493
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
formaldehyde;5-[(E)-prop-1-enyl]-1,3-benzodioxole
CID 6442051
(E,4Z)-4-(1,3-benzodioxol-5-ylmethylidene)hex-2-enoic acid
CID 87842957

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enal;ethane?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enal;ethane (CID 143300593) is (E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enal;ethane.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enal;ethane?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enal;ethane is C/C(C=O)=C\c1ccc2c(c1)OCO2.CC.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enal;ethane?
The InChIKey is WPRLDXLHJLMGRL-ZFXMFRGYSA-N. The full InChI is InChI=1S/C11H10O3.C2H6/c1-8(6-12)4-9-2-3-10-11(5-9)14-7-13-10;1-2/h2-6H,7H2,1H3;1-2H3/b8-4+;.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enal;ethane?
(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enal;ethane has a molecular weight of 220.27 g/mol, XLogP of 3.04, 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)-2-methylprop-2-enal;ethane is sourced from PubChem (CID 143300593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).