4,4-dimethyloxepane-2,6-dione

C8H12O3 — CID 14385171

IUPAC4,4-dimethyloxepane-2,6-dione
SMILESCC1(C)CC(=O)COC(=O)C1
InChIInChI=1S/C8H12O3/c1-8(2)3-6(9)5-11-7(10)4-8/h3-5H2,1-2H3
InChIKeyQNYHFFVJXOWQMC-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.92
Rot. Bonds

About 4,4-dimethyloxepane-2,6-dione

4,4-dimethyloxepane-2,6-dione (PubChem CID 14385171) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 4,4-dimethyloxepane-2,6-dione.

Molecular Properties

Compound Name4,4-dimethyloxepane-2,6-dione
PubChem CID14385171
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name4,4-dimethyloxepane-2,6-dione
SMILESCC1(C)CC(=O)COC(=O)C1
InChIInChI=1S/C8H12O3/c1-8(2)3-6(9)5-11-7(10)4-8/h3-5H2,1-2H3
InChIKeyQNYHFFVJXOWQMC-UHFFFAOYSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Acetyl-4,4-dimethyloxolan-2-one
CID 14108090
Ethyl 2,2-dimethyl-5-oxohexanoate
CID 14984674
3,3-Dimethyl-5-oxo-hexanoic acid ethyl ester
CID 54445106
Butyl 4-ethyl-2,2,4-trimethyl-5-oxohexanoate
CID 58554707
Ethane;ethyl 3,3-dimethyl-5-oxohexanoate
CID 143530712
4-Ethyl-4-methyloxepane-2,3-dione
CID 167434790
Ethyl 4,4-diethyl-5-oxohexanoate
CID 174926268
Ethyl 2,2-diethyl-5-oxohexanoate
CID 174926331
Propyl 2-oxo-3,3-dipropylhexanoate
CID 175408808
Ethyl 3,3-dimethyl-2,5-dioxohexanoate
CID 13226794
Ethyl 3,3-dimethyl-2-oxohexanoate
CID 55269792
Methyl 3,3-dimethyl-2,5-dioxohexanoate
CID 85981914

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyloxepane-2,6-dione?
The IUPAC name of 4,4-dimethyloxepane-2,6-dione (CID 14385171) is 4,4-dimethyloxepane-2,6-dione.
What is the SMILES notation for 4,4-dimethyloxepane-2,6-dione?
The canonical SMILES for 4,4-dimethyloxepane-2,6-dione is CC1(C)CC(=O)COC(=O)C1.
What is the InChIKey of 4,4-dimethyloxepane-2,6-dione?
The InChIKey is QNYHFFVJXOWQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-8(2)3-6(9)5-11-7(10)4-8/h3-5H2,1-2H3.
What are the key properties of 4,4-dimethyloxepane-2,6-dione?
4,4-dimethyloxepane-2,6-dione has a molecular weight of 156.18 g/mol, XLogP of 0.92, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyloxepane-2,6-dione is sourced from PubChem (CID 14385171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).