2-(1,3-benzodioxol-4-yl)-3-methylbutanal

C12H14O3 — CID 83833292

IUPAC2-(1,3-benzodioxol-4-yl)-3-methylbutanal
SMILESCC(C)C(C=O)c1cccc2c1OCO2
InChIInChI=1S/C12H14O3/c1-8(2)10(6-13)9-4-3-5-11-12(9)15-7-14-11/h3-6,8,10H,7H2,1-2H3
InChIKeyDBCZWFWMKXOGOI-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.35
Rot. Bonds3

About 2-(1,3-benzodioxol-4-yl)-3-methylbutanal

2-(1,3-benzodioxol-4-yl)-3-methylbutanal (PubChem CID 83833292) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-4-yl)-3-methylbutanal.

Molecular Properties

Compound Name2-(1,3-benzodioxol-4-yl)-3-methylbutanal
PubChem CID83833292
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name2-(1,3-benzodioxol-4-yl)-3-methylbutanal
SMILESCC(C)C(C=O)c1cccc2c1OCO2
InChIInChI=1S/C12H14O3/c1-8(2)10(6-13)9-4-3-5-11-12(9)15-7-14-11/h3-6,8,10H,7H2,1-2H3
InChIKeyDBCZWFWMKXOGOI-UHFFFAOYSA-N
XLogP2.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-4-yl)-3-methylbutanal?
The IUPAC name of 2-(1,3-benzodioxol-4-yl)-3-methylbutanal (CID 83833292) is 2-(1,3-benzodioxol-4-yl)-3-methylbutanal.
What is the SMILES notation for 2-(1,3-benzodioxol-4-yl)-3-methylbutanal?
The canonical SMILES for 2-(1,3-benzodioxol-4-yl)-3-methylbutanal is CC(C)C(C=O)c1cccc2c1OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-4-yl)-3-methylbutanal?
The InChIKey is DBCZWFWMKXOGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-8(2)10(6-13)9-4-3-5-11-12(9)15-7-14-11/h3-6,8,10H,7H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-4-yl)-3-methylbutanal?
2-(1,3-benzodioxol-4-yl)-3-methylbutanal has a molecular weight of 206.24 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-4-yl)-3-methylbutanal is sourced from PubChem (CID 83833292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).