4,5-dihydro-3H-dioxepine

C5H8O2 — CID 87674683

IUPAC4,5-dihydro-3H-dioxepine
SMILESC1=COOCCC1
InChIInChI=1S/C5H8O2/c1-2-4-6-7-5-3-1/h2,4H,1,3,5H2
InChIKeyNTVCIOGUJHBVBO-UHFFFAOYSA-N
MW100.12 g/mol
LogP1.24
Rot. Bonds

About 4,5-dihydro-3H-dioxepine

4,5-dihydro-3H-dioxepine (PubChem CID 87674683) has the molecular formula C5H8O2 and a molecular weight of 100.12 g/mol. Its IUPAC name is 4,5-dihydro-3H-dioxepine.

Molecular Properties

Compound Name4,5-dihydro-3H-dioxepine
PubChem CID87674683
Molecular FormulaC5H8O2
Molecular Weight100.12 g/mol
Exact Mass100.05
IUPAC Name4,5-dihydro-3H-dioxepine
SMILESC1=COOCCC1
InChIInChI=1S/C5H8O2/c1-2-4-6-7-5-3-1/h2,4H,1,3,5H2
InChIKeyNTVCIOGUJHBVBO-UHFFFAOYSA-N
XLogP1.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.12
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,5-dihydro-3H-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 4,5-dihydro-3H-dioxepine?
The IUPAC name of 4,5-dihydro-3H-dioxepine (CID 87674683) is 4,5-dihydro-3H-dioxepine.
What is the SMILES notation for 4,5-dihydro-3H-dioxepine?
The canonical SMILES for 4,5-dihydro-3H-dioxepine is C1=COOCCC1.
What is the InChIKey of 4,5-dihydro-3H-dioxepine?
The InChIKey is NTVCIOGUJHBVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2/c1-2-4-6-7-5-3-1/h2,4H,1,3,5H2.
What are the key properties of 4,5-dihydro-3H-dioxepine?
4,5-dihydro-3H-dioxepine has a molecular weight of 100.12 g/mol, XLogP of 1.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-3H-dioxepine is sourced from PubChem (CID 87674683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).