3,4,5a,6,9,9a-hexahydro-2H-1,5-benzodioxepine-7-carbaldehyde

C10H14O3 — CID 123781970

IUPAC3,4,5a,6,9,9a-hexahydro-2H-1,5-benzodioxepine-7-carbaldehyde
SMILESO=CC1=CCC2OCCCOC2C1
InChIInChI=1S/C10H14O3/c11-7-8-2-3-9-10(6-8)13-5-1-4-12-9/h2,7,9-10H,1,3-6H2
InChIKeyMUHMWVKJDYTOMI-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.08
Rot. Bonds1

About 3,4,5a,6,9,9a-hexahydro-2H-1,5-benzodioxepine-7-carbaldehyde

3,4,5a,6,9,9a-hexahydro-2H-1,5-benzodioxepine-7-carbaldehyde (PubChem CID 123781970) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3,4,5a,6,9,9a-hexahydro-2H-1,5-benzodioxepine-7-carbaldehyde.

Molecular Properties

Compound Name3,4,5a,6,9,9a-hexahydro-2H-1,5-benzodioxepine-7-carbaldehyde
PubChem CID123781970
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name3,4,5a,6,9,9a-hexahydro-2H-1,5-benzodioxepine-7-carbaldehyde
SMILESO=CC1=CCC2OCCCOC2C1
InChIInChI=1S/C10H14O3/c11-7-8-2-3-9-10(6-8)13-5-1-4-12-9/h2,7,9-10H,1,3-6H2
InChIKeyMUHMWVKJDYTOMI-UHFFFAOYSA-N
XLogP1.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,4,5a,6,9,9a-hexahydro-2H-1,5-benzodioxepine-7-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

4-Butoxycyclohexene-1-carbaldehyde
CID 88913206
2,6-Dioxabicyclo[5.5.0]dodec-9-ene-10-carbaldehyde
CID 123810630
4-Methoxycyclohexene-1-carbaldehyde
CID 130025270
4-Ethoxycyclohexene-1-carbaldehyde
CID 130026327

Frequently Asked Questions

What is the IUPAC name of 3,4,5a,6,9,9a-hexahydro-2H-1,5-benzodioxepine-7-carbaldehyde?
The IUPAC name of 3,4,5a,6,9,9a-hexahydro-2H-1,5-benzodioxepine-7-carbaldehyde (CID 123781970) is 3,4,5a,6,9,9a-hexahydro-2H-1,5-benzodioxepine-7-carbaldehyde.
What is the SMILES notation for 3,4,5a,6,9,9a-hexahydro-2H-1,5-benzodioxepine-7-carbaldehyde?
The canonical SMILES for 3,4,5a,6,9,9a-hexahydro-2H-1,5-benzodioxepine-7-carbaldehyde is O=CC1=CCC2OCCCOC2C1.
What is the InChIKey of 3,4,5a,6,9,9a-hexahydro-2H-1,5-benzodioxepine-7-carbaldehyde?
The InChIKey is MUHMWVKJDYTOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c11-7-8-2-3-9-10(6-8)13-5-1-4-12-9/h2,7,9-10H,1,3-6H2.
What are the key properties of 3,4,5a,6,9,9a-hexahydro-2H-1,5-benzodioxepine-7-carbaldehyde?
3,4,5a,6,9,9a-hexahydro-2H-1,5-benzodioxepine-7-carbaldehyde has a molecular weight of 182.22 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5a,6,9,9a-hexahydro-2H-1,5-benzodioxepine-7-carbaldehyde is sourced from PubChem (CID 123781970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).