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

Analyze 2,2-dimethyl-3H-oxepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,6,7-Tetrahydrooxepin-3-one
CID 11182591
2-Methoxy-6-methyloct-4-en-3-one
CID 123447764
(E)-2-methoxy-2-methylhex-4-en-3-one
CID 131399216
1-Ethoxyoct-3-en-2-one
CID 139990052
1-Methoxyoct-3-en-2-one
CID 139990056
(E)-2-ethoxyhex-4-en-3-one
CID 153790123
3-methoxy-3-methylbutan-2-one;(E)-2-methoxy-2-methylhex-4-en-3-one
CID 159902271
2-Ethoxy-5-methylhexa-1,4-dien-3-one
CID 13040575
2-Propan-2-yl-2,3-dihydrooxepin-6-one
CID 45095926
1-(2-Methylpent-4-en-2-yloxy)but-3-en-2-one
CID 101200735
(E)-1-propoxypent-3-en-2-one
CID 103453242
(E)-1-ethoxypent-3-en-2-one
CID 103453347

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).