3,4-dimethyloxepine

C8H10O — CID 23559732

IUPAC3,4-dimethyloxepine
SMILESCC1=CC=COC=C1C
InChIInChI=1S/C8H10O/c1-7-4-3-5-9-6-8(7)2/h3-6H,1-2H3
InChIKeyZXUFXQGEAUSUCW-UHFFFAOYSA-N
MW122.17 g/mol
LogP2.38
Rot. Bonds

About 3,4-dimethyloxepine

3,4-dimethyloxepine (PubChem CID 23559732) has the molecular formula C8H10O and a molecular weight of 122.17 g/mol. Its IUPAC name is 3,4-dimethyloxepine.

Molecular Properties

Compound Name3,4-dimethyloxepine
PubChem CID23559732
Molecular FormulaC8H10O
Molecular Weight122.17 g/mol
Exact Mass122.07
IUPAC Name3,4-dimethyloxepine
SMILESCC1=CC=COC=C1C
InChIInChI=1S/C8H10O/c1-7-4-3-5-9-6-8(7)2/h3-6H,1-2H3
InChIKeyZXUFXQGEAUSUCW-UHFFFAOYSA-N
XLogP2.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.17
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyloxepine?
The IUPAC name of 3,4-dimethyloxepine (CID 23559732) is 3,4-dimethyloxepine.
What is the SMILES notation for 3,4-dimethyloxepine?
The canonical SMILES for 3,4-dimethyloxepine is CC1=CC=COC=C1C.
What is the InChIKey of 3,4-dimethyloxepine?
The InChIKey is ZXUFXQGEAUSUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O/c1-7-4-3-5-9-6-8(7)2/h3-6H,1-2H3.
What are the key properties of 3,4-dimethyloxepine?
3,4-dimethyloxepine has a molecular weight of 122.17 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyloxepine is sourced from PubChem (CID 23559732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).