4-(4H-1,3-benzodioxin-2-yl)-2-methyloctanal

C17H24O3 — CID 174558467

IUPAC4-(4H-1,3-benzodioxin-2-yl)-2-methyloctanal
SMILESCCCCC(CC(C)C=O)C1OCc2ccccc2O1
InChIInChI=1S/C17H24O3/c1-3-4-7-14(10-13(2)11-18)17-19-12-15-8-5-6-9-16(15)20-17/h5-6,8-9,11,13-14,17H,3-4,7,10,12H2,1-2H3
InChIKeyIDWQTVCWYXHKGT-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.95
Rot. Bonds7

About 4-(4H-1,3-benzodioxin-2-yl)-2-methyloctanal

4-(4H-1,3-benzodioxin-2-yl)-2-methyloctanal (PubChem CID 174558467) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-(4H-1,3-benzodioxin-2-yl)-2-methyloctanal.

Molecular Properties

Compound Name4-(4H-1,3-benzodioxin-2-yl)-2-methyloctanal
PubChem CID174558467
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name4-(4H-1,3-benzodioxin-2-yl)-2-methyloctanal
SMILESCCCCC(CC(C)C=O)C1OCc2ccccc2O1
InChIInChI=1S/C17H24O3/c1-3-4-7-14(10-13(2)11-18)17-19-12-15-8-5-6-9-16(15)20-17/h5-6,8-9,11,13-14,17H,3-4,7,10,12H2,1-2H3
InChIKeyIDWQTVCWYXHKGT-UHFFFAOYSA-N
XLogP3.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(4H-1,3-benzodioxin-2-yl)-2-methyloctanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4H-1,3-benzodioxin-2-yl)-2-methyloctanal?
The IUPAC name of 4-(4H-1,3-benzodioxin-2-yl)-2-methyloctanal (CID 174558467) is 4-(4H-1,3-benzodioxin-2-yl)-2-methyloctanal.
What is the SMILES notation for 4-(4H-1,3-benzodioxin-2-yl)-2-methyloctanal?
The canonical SMILES for 4-(4H-1,3-benzodioxin-2-yl)-2-methyloctanal is CCCCC(CC(C)C=O)C1OCc2ccccc2O1.
What is the InChIKey of 4-(4H-1,3-benzodioxin-2-yl)-2-methyloctanal?
The InChIKey is IDWQTVCWYXHKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-3-4-7-14(10-13(2)11-18)17-19-12-15-8-5-6-9-16(15)20-17/h5-6,8-9,11,13-14,17H,3-4,7,10,12H2,1-2H3.
What are the key properties of 4-(4H-1,3-benzodioxin-2-yl)-2-methyloctanal?
4-(4H-1,3-benzodioxin-2-yl)-2-methyloctanal has a molecular weight of 276.38 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4H-1,3-benzodioxin-2-yl)-2-methyloctanal is sourced from PubChem (CID 174558467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).