3-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanal

C12H14O3 — CID 117294642

IUPAC3-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanal
SMILESCc1ccc(CCC=O)c2c1OCCO2
InChIInChI=1S/C12H14O3/c1-9-4-5-10(3-2-6-13)12-11(9)14-7-8-15-12/h4-6H,2-3,7-8H2,1H3
InChIKeyIWOAAKQBZLCCOF-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.90
Rot. Bonds3

About 3-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanal

3-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanal (PubChem CID 117294642) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanal.

Molecular Properties

Compound Name3-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanal
PubChem CID117294642
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name3-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanal
SMILESCc1ccc(CCC=O)c2c1OCCO2
InChIInChI=1S/C12H14O3/c1-9-4-5-10(3-2-6-13)12-11(9)14-7-8-15-12/h4-6H,2-3,7-8H2,1H3
InChIKeyIWOAAKQBZLCCOF-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
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

3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]propanal
CID 117404236
8-methyl-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 105437322
O-[(7-methyl-1,3-benzodioxol-4-yl)methyl]hydroxylamine
CID 117278597
3-(6-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanal
CID 117317870
3-(2-methylphenyl)propanal
CID 15191870
3-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal
CID 117383689
9-[2-(methylamino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
CID 84698583
3-(5-fluoro-2-methylphenyl)propanal
CID 64522520
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanal
CID 117430265
4-(5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)butanoic acid
CID 117378445
3-(4H-1,3-benzodioxin-8-yl)propanal
CID 117282869
8-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 84665244

Frequently Asked Questions

What is the IUPAC name of 3-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanal?
The IUPAC name of 3-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanal (CID 117294642) is 3-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanal.
What is the SMILES notation for 3-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanal?
The canonical SMILES for 3-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanal is Cc1ccc(CCC=O)c2c1OCCO2.
What is the InChIKey of 3-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanal?
The InChIKey is IWOAAKQBZLCCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-9-4-5-10(3-2-6-13)12-11(9)14-7-8-15-12/h4-6H,2-3,7-8H2,1H3.
What are the key properties of 3-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanal?
3-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanal has a molecular weight of 206.24 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanal is sourced from PubChem (CID 117294642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).