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

C11H12O3 — CID 83685028

IUPAC2-(1,3-benzodioxol-4-yl)-2-methylpropanal
SMILESCC(C)(C=O)c1cccc2c1OCO2
InChIInChI=1S/C11H12O3/c1-11(2,6-12)8-4-3-5-9-10(8)14-7-13-9/h3-6H,7H2,1-2H3
InChIKeyOWXRVBUCMABXEB-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.89
Rot. Bonds2

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

2-(1,3-benzodioxol-4-yl)-2-methylpropanal (PubChem CID 83685028) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-4-yl)-2-methylpropanal.

Molecular Properties

Compound Name2-(1,3-benzodioxol-4-yl)-2-methylpropanal
PubChem CID83685028
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name2-(1,3-benzodioxol-4-yl)-2-methylpropanal
SMILESCC(C)(C=O)c1cccc2c1OCO2
InChIInChI=1S/C11H12O3/c1-11(2,6-12)8-4-3-5-9-10(8)14-7-13-9/h3-6H,7H2,1-2H3
InChIKeyOWXRVBUCMABXEB-UHFFFAOYSA-N
XLogP1.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-4-yl)-2-methylpropan-1-amine
CID 83830382
4-(1-bromo-2-methylpropan-2-yl)-1,3-benzodioxole
CID 83693436
2-(1,3-benzodioxol-4-yl)-3-methylbutanal
CID 83833292
2-(1,3-benzodioxol-4-yl)acetaldehyde
CID 23424128
4-tert-butyl-1,3-benzodioxole;hepta-1,3,5-triyne;dihydrate
CID 157180523
1,3-benzodioxole-4-sulfonyl chloride
CID 22500110
4-[(Z)-prop-1-enyl]-1,3-benzodioxole
CID 89214713
4-[(E)-prop-1-enyl]-1,3-benzodioxole
CID 102486201
2-(1,3-benzodioxole-4-carbonylamino)-2-methylpropanoic acid
CID 110834795
3-(1,3-benzodioxol-4-ylmethylamino)-2,2-dimethylpropan-1-ol
CID 81412255
1,3-benzodioxole-4-carboxylate
CID 6946476
(3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2,2-dimethylpropan-1-ol
CID 131279088

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-4-yl)-2-methylpropanal?
The IUPAC name of 2-(1,3-benzodioxol-4-yl)-2-methylpropanal (CID 83685028) is 2-(1,3-benzodioxol-4-yl)-2-methylpropanal.
What is the SMILES notation for 2-(1,3-benzodioxol-4-yl)-2-methylpropanal?
The canonical SMILES for 2-(1,3-benzodioxol-4-yl)-2-methylpropanal is CC(C)(C=O)c1cccc2c1OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-4-yl)-2-methylpropanal?
The InChIKey is OWXRVBUCMABXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-11(2,6-12)8-4-3-5-9-10(8)14-7-13-9/h3-6H,7H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-4-yl)-2-methylpropanal?
2-(1,3-benzodioxol-4-yl)-2-methylpropanal has a molecular weight of 192.21 g/mol, XLogP of 1.89, 2 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)-2-methylpropanal is sourced from PubChem (CID 83685028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).