2-methyl-3,5-dihydro-2H-1,4-dioxepine

C6H10O2 — CID 68571382

IUPAC2-methyl-3,5-dihydro-2H-1,4-dioxepine
SMILESCC1COCC=CO1
InChIInChI=1S/C6H10O2/c1-6-5-7-3-2-4-8-6/h2,4,6H,3,5H2,1H3
InChIKeyJIHGYWGWGKPWSU-UHFFFAOYSA-N
MW114.14 g/mol
LogP0.94
Rot. Bonds

About 2-methyl-3,5-dihydro-2H-1,4-dioxepine

2-methyl-3,5-dihydro-2H-1,4-dioxepine (PubChem CID 68571382) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is 2-methyl-3,5-dihydro-2H-1,4-dioxepine.

Molecular Properties

Compound Name2-methyl-3,5-dihydro-2H-1,4-dioxepine
PubChem CID68571382
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name2-methyl-3,5-dihydro-2H-1,4-dioxepine
SMILESCC1COCC=CO1
InChIInChI=1S/C6H10O2/c1-6-5-7-3-2-4-8-6/h2,4,6H,3,5H2,1H3
InChIKeyJIHGYWGWGKPWSU-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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,5-dihydro-2H-1,4-dioxepine?
The IUPAC name of 2-methyl-3,5-dihydro-2H-1,4-dioxepine (CID 68571382) is 2-methyl-3,5-dihydro-2H-1,4-dioxepine.
What is the SMILES notation for 2-methyl-3,5-dihydro-2H-1,4-dioxepine?
The canonical SMILES for 2-methyl-3,5-dihydro-2H-1,4-dioxepine is CC1COCC=CO1.
What is the InChIKey of 2-methyl-3,5-dihydro-2H-1,4-dioxepine?
The InChIKey is JIHGYWGWGKPWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-6-5-7-3-2-4-8-6/h2,4,6H,3,5H2,1H3.
What are the key properties of 2-methyl-3,5-dihydro-2H-1,4-dioxepine?
2-methyl-3,5-dihydro-2H-1,4-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-3,5-dihydro-2H-1,4-dioxepine is sourced from PubChem (CID 68571382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).