5-methyl-2H-oxepin-7-one

C7H8O2 — CID 12887605

IUPAC5-methyl-2H-oxepin-7-one
SMILESCC1=CC(=O)OCC=C1
InChIInChI=1S/C7H8O2/c1-6-3-2-4-9-7(8)5-6/h2-3,5H,4H2,1H3
InChIKeyQWXYHLDYTUVBOK-UHFFFAOYSA-N
MW124.14 g/mol
LogP1.05
Rot. Bonds

About 5-methyl-2H-oxepin-7-one

5-methyl-2H-oxepin-7-one (PubChem CID 12887605) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is 5-methyl-2H-oxepin-7-one.

Molecular Properties

Compound Name5-methyl-2H-oxepin-7-one
PubChem CID12887605
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Name5-methyl-2H-oxepin-7-one
SMILESCC1=CC(=O)OCC=C1
InChIInChI=1S/C7H8O2/c1-6-3-2-4-9-7(8)5-6/h2-3,5H,4H2,1H3
InChIKeyQWXYHLDYTUVBOK-UHFFFAOYSA-N
XLogP1.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2H-oxepin-7-one?
The IUPAC name of 5-methyl-2H-oxepin-7-one (CID 12887605) is 5-methyl-2H-oxepin-7-one.
What is the SMILES notation for 5-methyl-2H-oxepin-7-one?
The canonical SMILES for 5-methyl-2H-oxepin-7-one is CC1=CC(=O)OCC=C1.
What is the InChIKey of 5-methyl-2H-oxepin-7-one?
The InChIKey is QWXYHLDYTUVBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2/c1-6-3-2-4-9-7(8)5-6/h2-3,5H,4H2,1H3.
What are the key properties of 5-methyl-2H-oxepin-7-one?
5-methyl-2H-oxepin-7-one has a molecular weight of 124.14 g/mol, XLogP of 1.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2H-oxepin-7-one is sourced from PubChem (CID 12887605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).