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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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).