3-methyl-5H-1,4-dioxepine

C6H8O2 — CID 54058633

IUPAC3-methyl-5H-1,4-dioxepine
SMILESCC1=COC=CCO1
InChIInChI=1S/C6H8O2/c1-6-5-7-3-2-4-8-6/h2-3,5H,4H2,1H3
InChIKeyLYBGHCLDPDSRRC-UHFFFAOYSA-N
MW112.13 g/mol
LogP1.41
Rot. Bonds

About 3-methyl-5H-1,4-dioxepine

3-methyl-5H-1,4-dioxepine (PubChem CID 54058633) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 3-methyl-5H-1,4-dioxepine.

Molecular Properties

Compound Name3-methyl-5H-1,4-dioxepine
PubChem CID54058633
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name3-methyl-5H-1,4-dioxepine
SMILESCC1=COC=CCO1
InChIInChI=1S/C6H8O2/c1-6-5-7-3-2-4-8-6/h2-3,5H,4H2,1H3
InChIKeyLYBGHCLDPDSRRC-UHFFFAOYSA-N
XLogP1.41
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5H-1,4-dioxepine?
The IUPAC name of 3-methyl-5H-1,4-dioxepine (CID 54058633) is 3-methyl-5H-1,4-dioxepine.
What is the SMILES notation for 3-methyl-5H-1,4-dioxepine?
The canonical SMILES for 3-methyl-5H-1,4-dioxepine is CC1=COC=CCO1.
What is the InChIKey of 3-methyl-5H-1,4-dioxepine?
The InChIKey is LYBGHCLDPDSRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-6-5-7-3-2-4-8-6/h2-3,5H,4H2,1H3.
What are the key properties of 3-methyl-5H-1,4-dioxepine?
3-methyl-5H-1,4-dioxepine has a molecular weight of 112.13 g/mol, XLogP of 1.41, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5H-1,4-dioxepine is sourced from PubChem (CID 54058633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).