2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanal

C14H18O3 — CID 83841501

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanal
SMILESCC(C)CC(C=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H18O3/c1-10(2)7-12(9-15)11-3-4-13-14(8-11)17-6-5-16-13/h3-4,8-10,12H,5-7H2,1-2H3
InChIKeyZWHDBABGDKWVAD-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.79
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanal

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanal (PubChem CID 83841501) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanal.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanal
PubChem CID83841501
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanal
SMILESCC(C)CC(C=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H18O3/c1-10(2)7-12(9-15)11-3-4-13-14(8-11)17-6-5-16-13/h3-4,8-10,12H,5-7H2,1-2H3
InChIKeyZWHDBABGDKWVAD-UHFFFAOYSA-N
XLogP2.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.79
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-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetaldehyde
CID 87256824
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhexanoic acid
CID 82045596
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanal
CID 82083070
1-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]-4-methylpentan-2-ol
CID 107152410
6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 89291173
6-(4-bromopentan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 64720151
[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]azanium
CID 7047685
azane;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 159540292
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanenitrile
CID 43802548
2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetaldehyde
CID 82079204
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpropan-1-amine
CID 43177362

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanal?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanal (CID 83841501) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanal.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanal?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanal is CC(C)CC(C=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanal?
The InChIKey is ZWHDBABGDKWVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-10(2)7-12(9-15)11-3-4-13-14(8-11)17-6-5-16-13/h3-4,8-10,12H,5-7H2,1-2H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanal?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanal has a molecular weight of 234.29 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanal is sourced from PubChem (CID 83841501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).