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

C6H10O2 — CID 536093

IUPAC7-methyl-3,5-dihydro-2H-1,4-dioxepine
SMILESCC1=CCOCCO1
InChIInChI=1S/C6H10O2/c1-6-2-3-7-4-5-8-6/h2H,3-5H2,1H3
InChIKeyMALWPRLLTVYAPN-UHFFFAOYSA-N
MW114.14 g/mol
LogP0.94
Rot. Bonds

About 7-methyl-3,5-dihydro-2H-1,4-dioxepine

7-methyl-3,5-dihydro-2H-1,4-dioxepine (PubChem CID 536093) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol. Its IUPAC name is 7-methyl-3,5-dihydro-2H-1,4-dioxepine.

Molecular Properties

Compound Name7-methyl-3,5-dihydro-2H-1,4-dioxepine
PubChem CID536093
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name7-methyl-3,5-dihydro-2H-1,4-dioxepine
SMILESCC1=CCOCCO1
InChIInChI=1S/C6H10O2/c1-6-2-3-7-4-5-8-6/h2H,3-5H2,1H3
InChIKeyMALWPRLLTVYAPN-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 7-methyl-3,5-dihydro-2H-1,4-dioxepine?
The IUPAC name of 7-methyl-3,5-dihydro-2H-1,4-dioxepine (CID 536093) is 7-methyl-3,5-dihydro-2H-1,4-dioxepine.
What is the SMILES notation for 7-methyl-3,5-dihydro-2H-1,4-dioxepine?
The canonical SMILES for 7-methyl-3,5-dihydro-2H-1,4-dioxepine is CC1=CCOCCO1.
What is the InChIKey of 7-methyl-3,5-dihydro-2H-1,4-dioxepine?
The InChIKey is MALWPRLLTVYAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-6-2-3-7-4-5-8-6/h2H,3-5H2,1H3.
What are the key properties of 7-methyl-3,5-dihydro-2H-1,4-dioxepine?
7-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 7-methyl-3,5-dihydro-2H-1,4-dioxepine is sourced from PubChem (CID 536093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).