(E)-2-(1,3-benzodioxol-5-yloxy)but-2-enal

C11H10O4 — CID 163697144

IUPAC(E)-2-(1,3-benzodioxol-5-yloxy)but-2-enal
SMILESC/C=C(\C=O)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C11H10O4/c1-2-8(6-12)15-9-3-4-10-11(5-9)14-7-13-10/h2-6H,7H2,1H3/b8-2+
InChIKeyJXWMBZFEXYYBLI-KRXBUXKQSA-N
MW206.20 g/mol
LogP1.90
Rot. Bonds3

About (E)-2-(1,3-benzodioxol-5-yloxy)but-2-enal

(E)-2-(1,3-benzodioxol-5-yloxy)but-2-enal (PubChem CID 163697144) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is (E)-2-(1,3-benzodioxol-5-yloxy)but-2-enal.

Molecular Properties

Compound Name(E)-2-(1,3-benzodioxol-5-yloxy)but-2-enal
PubChem CID163697144
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name(E)-2-(1,3-benzodioxol-5-yloxy)but-2-enal
SMILESC/C=C(\C=O)Oc1ccc2c(c1)OCO2
InChIInChI=1S/C11H10O4/c1-2-8(6-12)15-9-3-4-10-11(5-9)14-7-13-10/h2-6H,7H2,1H3/b8-2+
InChIKeyJXWMBZFEXYYBLI-KRXBUXKQSA-N
XLogP1.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl 2-aminoacetate
CID 82112116
1,3-benzodioxol-5-yl 2,4-dimethylbenzoate
CID 8766435
1,3-benzodioxol-5-yl 1-chloroethyl carbonate
CID 86731843
1,3-benzodioxol-5-yl 2-(4-tert-butylphenoxy)acetate
CID 8766462
1,3-benzodioxol-5-yl adamantane-1-carboxylate
CID 4068914
1,3-benzodioxol-5-yl 3-(1,3-benzodioxol-5-yloxy)propanoate
CID 155681715
(3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one
CID 6934005
(E)-3-(1,3-benzodioxol-5-yl)-2-methylprop-2-enal;ethane
CID 143300593
1,3-benzodioxol-5-yl 3-(2,2-dimethylpropanoylamino)propanoate
CID 24630531
3-(1,3-benzodioxol-5-yloxy)-N,N-dimethyl-3-phenylprop-2-en-1-amine
CID 54039899
1,3-benzodioxol-5-yl (2R)-2-phenoxypropanoate
CID 8766447
1,3-benzodioxol-5-yl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2112038

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzodioxol-5-yloxy)but-2-enal?
The IUPAC name of (E)-2-(1,3-benzodioxol-5-yloxy)but-2-enal (CID 163697144) is (E)-2-(1,3-benzodioxol-5-yloxy)but-2-enal.
What is the SMILES notation for (E)-2-(1,3-benzodioxol-5-yloxy)but-2-enal?
The canonical SMILES for (E)-2-(1,3-benzodioxol-5-yloxy)but-2-enal is C/C=C(\C=O)Oc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-2-(1,3-benzodioxol-5-yloxy)but-2-enal?
The InChIKey is JXWMBZFEXYYBLI-KRXBUXKQSA-N. The full InChI is InChI=1S/C11H10O4/c1-2-8(6-12)15-9-3-4-10-11(5-9)14-7-13-10/h2-6H,7H2,1H3/b8-2+.
What are the key properties of (E)-2-(1,3-benzodioxol-5-yloxy)but-2-enal?
(E)-2-(1,3-benzodioxol-5-yloxy)but-2-enal has a molecular weight of 206.20 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzodioxol-5-yloxy)but-2-enal is sourced from PubChem (CID 163697144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).