2,2-dimethyl-3H-oxepin-6-one

C8H12O2 — CID 101200741

IUPAC2,2-dimethyl-3H-oxepin-6-one
SMILESCC1(C)CC=CC(=O)CO1
InChIInChI=1S/C8H12O2/c1-8(2)5-3-4-7(9)6-10-8/h3-4H,5-6H2,1-2H3
InChIKeyVPFMAQQBMIARGX-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.31
Rot. Bonds

About 2,2-dimethyl-3H-oxepin-6-one

2,2-dimethyl-3H-oxepin-6-one (PubChem CID 101200741) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 2,2-dimethyl-3H-oxepin-6-one.

Molecular Properties

Compound Name2,2-dimethyl-3H-oxepin-6-one
PubChem CID101200741
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name2,2-dimethyl-3H-oxepin-6-one
SMILESCC1(C)CC=CC(=O)CO1
InChIInChI=1S/C8H12O2/c1-8(2)5-3-4-7(9)6-10-8/h3-4H,5-6H2,1-2H3
InChIKeyVPFMAQQBMIARGX-UHFFFAOYSA-N
XLogP1.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3H-oxepin-6-one?
The IUPAC name of 2,2-dimethyl-3H-oxepin-6-one (CID 101200741) is 2,2-dimethyl-3H-oxepin-6-one.
What is the SMILES notation for 2,2-dimethyl-3H-oxepin-6-one?
The canonical SMILES for 2,2-dimethyl-3H-oxepin-6-one is CC1(C)CC=CC(=O)CO1.
What is the InChIKey of 2,2-dimethyl-3H-oxepin-6-one?
The InChIKey is VPFMAQQBMIARGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-8(2)5-3-4-7(9)6-10-8/h3-4H,5-6H2,1-2H3.
What are the key properties of 2,2-dimethyl-3H-oxepin-6-one?
2,2-dimethyl-3H-oxepin-6-one has a molecular weight of 140.18 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3H-oxepin-6-one is sourced from PubChem (CID 101200741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).