2,5-dimethyl-2,5-dihydrooxepine-6-carbaldehyde

C9H12O2 — CID 10012098

IUPAC2,5-dimethyl-2,5-dihydrooxepine-6-carbaldehyde
SMILESCC1C=CC(C)C(C=O)=CO1
InChIInChI=1S/C9H12O2/c1-7-3-4-8(2)11-6-9(7)5-10/h3-8H,1-2H3
InChIKeyIXSKTWMFVCOFEL-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.68
Rot. Bonds1

About 2,5-dimethyl-2,5-dihydrooxepine-6-carbaldehyde

2,5-dimethyl-2,5-dihydrooxepine-6-carbaldehyde (PubChem CID 10012098) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2,5-dimethyl-2,5-dihydrooxepine-6-carbaldehyde.

Molecular Properties

Compound Name2,5-dimethyl-2,5-dihydrooxepine-6-carbaldehyde
PubChem CID10012098
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2,5-dimethyl-2,5-dihydrooxepine-6-carbaldehyde
SMILESCC1C=CC(C)C(C=O)=CO1
InChIInChI=1S/C9H12O2/c1-7-3-4-8(2)11-6-9(7)5-10/h3-8H,1-2H3
InChIKeyIXSKTWMFVCOFEL-UHFFFAOYSA-N
XLogP1.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,5-dimethyl-2,5-dihydrooxepine-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

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-2,5-dihydrooxepine-6-carbaldehyde?
The IUPAC name of 2,5-dimethyl-2,5-dihydrooxepine-6-carbaldehyde (CID 10012098) is 2,5-dimethyl-2,5-dihydrooxepine-6-carbaldehyde.
What is the SMILES notation for 2,5-dimethyl-2,5-dihydrooxepine-6-carbaldehyde?
The canonical SMILES for 2,5-dimethyl-2,5-dihydrooxepine-6-carbaldehyde is CC1C=CC(C)C(C=O)=CO1.
What is the InChIKey of 2,5-dimethyl-2,5-dihydrooxepine-6-carbaldehyde?
The InChIKey is IXSKTWMFVCOFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-7-3-4-8(2)11-6-9(7)5-10/h3-8H,1-2H3.
What are the key properties of 2,5-dimethyl-2,5-dihydrooxepine-6-carbaldehyde?
2,5-dimethyl-2,5-dihydrooxepine-6-carbaldehyde has a molecular weight of 152.19 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-2,5-dihydrooxepine-6-carbaldehyde is sourced from PubChem (CID 10012098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).