2-methyl-4,7-dihydro-1,3-dioxepine

C6H10O2 — CID 10351672

IUPAC2-methyl-4,7-dihydro-1,3-dioxepine
SMILESCC1OCC=CCO1
InChIInChI=1S/C6H10O2/c1-6-7-4-2-3-5-8-6/h2-3,6H,4-5H2,1H3
InChIKeyIUMGHPYLNYPXHT-UHFFFAOYSA-N
MW114.14 g/mol
LogP0.94
Rot. Bonds

About 2-methyl-4,7-dihydro-1,3-dioxepine

2-methyl-4,7-dihydro-1,3-dioxepine (PubChem CID 10351672) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is 2-methyl-4,7-dihydro-1,3-dioxepine.

Molecular Properties

Compound Name2-methyl-4,7-dihydro-1,3-dioxepine
PubChem CID10351672
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name2-methyl-4,7-dihydro-1,3-dioxepine
SMILESCC1OCC=CCO1
InChIInChI=1S/C6H10O2/c1-6-7-4-2-3-5-8-6/h2-3,6H,4-5H2,1H3
InChIKeyIUMGHPYLNYPXHT-UHFFFAOYSA-N
XLogP0.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-4,7-dihydro-1,3-dioxepine 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-methyl-4,7-dihydro-1,3-dioxepine?
The IUPAC name of 2-methyl-4,7-dihydro-1,3-dioxepine (CID 10351672) is 2-methyl-4,7-dihydro-1,3-dioxepine.
What is the SMILES notation for 2-methyl-4,7-dihydro-1,3-dioxepine?
The canonical SMILES for 2-methyl-4,7-dihydro-1,3-dioxepine is CC1OCC=CCO1.
What is the InChIKey of 2-methyl-4,7-dihydro-1,3-dioxepine?
The InChIKey is IUMGHPYLNYPXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-6-7-4-2-3-5-8-6/h2-3,6H,4-5H2,1H3.
What are the key properties of 2-methyl-4,7-dihydro-1,3-dioxepine?
2-methyl-4,7-dihydro-1,3-dioxepine has a molecular weight of 114.14 g/mol, XLogP of 0.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,7-dihydro-1,3-dioxepine is sourced from PubChem (CID 10351672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).