5,5,6,6-tetramethyloxan-3-one

C9H16O2 — CID 59863858

IUPAC5,5,6,6-tetramethyloxan-3-one
SMILESCC1(C)CC(=O)COC1(C)C
InChIInChI=1S/C9H16O2/c1-8(2)5-7(10)6-11-9(8,3)4/h5-6H2,1-4H3
InChIKeyKYJOLRALLUCCCJ-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.78
Rot. Bonds

About 5,5,6,6-tetramethyloxan-3-one

5,5,6,6-tetramethyloxan-3-one (PubChem CID 59863858) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 5,5,6,6-tetramethyloxan-3-one.

Molecular Properties

Compound Name5,5,6,6-tetramethyloxan-3-one
PubChem CID59863858
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name5,5,6,6-tetramethyloxan-3-one
SMILESCC1(C)CC(=O)COC1(C)C
InChIInChI=1S/C9H16O2/c1-8(2)5-7(10)6-11-9(8,3)4/h5-6H2,1-4H3
InChIKeyKYJOLRALLUCCCJ-UHFFFAOYSA-N
XLogP1.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)ethan-1-one
CID 3749982
Tetramethyltetrahydropyran-4-one
CID 129804324
4,5,6-Trimethyloxan-3-one
CID 134835694
2,2-dimethyl-2H-pyran-3,5(4H,6H)-dione
CID 14072887
6,6-Dimethyldihydro-2H-pyran-3(4H)-one
CID 14929327
4-Butan-2-yloxan-3-one
CID 19870785
4-Tert-butyloxan-3-one
CID 20750368
2,4,5,6-Tetramethyloxan-3-one
CID 20816372
2-Methyl-1-(4-propan-2-yloxan-4-yl)propan-1-one
CID 57558867
1-Ethoxy-5,5-dimethylhexan-2-one
CID 58459550
1-(4-Acetyloxan-4-yl)propan-1-one
CID 58816646
2,2-Dimethyl-1-(oxan-4-yl)propan-1-one
CID 58961150

Frequently Asked Questions

What is the IUPAC name of 5,5,6,6-tetramethyloxan-3-one?
The IUPAC name of 5,5,6,6-tetramethyloxan-3-one (CID 59863858) is 5,5,6,6-tetramethyloxan-3-one.
What is the SMILES notation for 5,5,6,6-tetramethyloxan-3-one?
The canonical SMILES for 5,5,6,6-tetramethyloxan-3-one is CC1(C)CC(=O)COC1(C)C.
What is the InChIKey of 5,5,6,6-tetramethyloxan-3-one?
The InChIKey is KYJOLRALLUCCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-8(2)5-7(10)6-11-9(8,3)4/h5-6H2,1-4H3.
What are the key properties of 5,5,6,6-tetramethyloxan-3-one?
5,5,6,6-tetramethyloxan-3-one has a molecular weight of 156.22 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6-tetramethyloxan-3-one is sourced from PubChem (CID 59863858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).