9-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde

C13H16O4 — CID 117344751

IUPAC9-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
SMILESCC(O)Cc1ccc(C=O)c2c1OCCCO2
InChIInChI=1S/C13H16O4/c1-9(15)7-10-3-4-11(8-14)13-12(10)16-5-2-6-17-13/h3-4,8-9,15H,2,5-7H2,1H3
InChIKeySSERNAAGPBTGLR-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.58
Rot. Bonds3

About 9-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde

9-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde (PubChem CID 117344751) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 9-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde.

Molecular Properties

Compound Name9-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
PubChem CID117344751
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name9-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
SMILESCC(O)Cc1ccc(C=O)c2c1OCCCO2
InChIInChI=1S/C13H16O4/c1-9(15)7-10-3-4-11(8-14)13-12(10)16-5-2-6-17-13/h3-4,8-9,15H,2,5-7H2,1H3
InChIKeySSERNAAGPBTGLR-UHFFFAOYSA-N
XLogP1.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

9-[2-(methylamino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
CID 84698583
8-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 84665244
9-(4-aminobutyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
CID 117376028
6-(1-aminopropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
CID 117342165
6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
CID 105466347
6-bromo-8-(2-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117484756
6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 82402915
4-(5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)butanoic acid
CID 117378445
1-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
CID 117353690
8-methyl-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 105437322
5-fluoro-2-(2-hydroxypropyl)benzaldehyde
CID 117279046
4-amino-4-(9-formyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
CID 117447612

Frequently Asked Questions

What is the IUPAC name of 9-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde?
The IUPAC name of 9-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde (CID 117344751) is 9-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde.
What is the SMILES notation for 9-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde?
The canonical SMILES for 9-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde is CC(O)Cc1ccc(C=O)c2c1OCCCO2.
What is the InChIKey of 9-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde?
The InChIKey is SSERNAAGPBTGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(15)7-10-3-4-11(8-14)13-12(10)16-5-2-6-17-13/h3-4,8-9,15H,2,5-7H2,1H3.
What are the key properties of 9-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde?
9-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde has a molecular weight of 236.27 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde is sourced from PubChem (CID 117344751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).