2,3,5,6-tetramethyloxan-4-one

C9H16O2 — CID 544597

IUPAC2,3,5,6-tetramethyloxan-4-one
SMILESCC1OC(C)C(C)C(=O)C1C
InChIInChI=1S/C9H16O2/c1-5-7(3)11-8(4)6(2)9(5)10/h5-8H,1-4H3
InChIKeyOLRWZIXENFRUMK-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.63
Rot. Bonds

About 2,3,5,6-tetramethyloxan-4-one

2,3,5,6-tetramethyloxan-4-one (PubChem CID 544597) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 2,3,5,6-tetramethyloxan-4-one.

Molecular Properties

Compound Name2,3,5,6-tetramethyloxan-4-one
PubChem CID544597
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name2,3,5,6-tetramethyloxan-4-one
SMILESCC1OC(C)C(C)C(=O)C1C
InChIInChI=1S/C9H16O2/c1-5-7(3)11-8(4)6(2)9(5)10/h5-8H,1-4H3
InChIKeyOLRWZIXENFRUMK-UHFFFAOYSA-N
XLogP1.63
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 ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetramethyloxan-4-one?
The IUPAC name of 2,3,5,6-tetramethyloxan-4-one (CID 544597) is 2,3,5,6-tetramethyloxan-4-one.
What is the SMILES notation for 2,3,5,6-tetramethyloxan-4-one?
The canonical SMILES for 2,3,5,6-tetramethyloxan-4-one is CC1OC(C)C(C)C(=O)C1C.
What is the InChIKey of 2,3,5,6-tetramethyloxan-4-one?
The InChIKey is OLRWZIXENFRUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-7(3)11-8(4)6(2)9(5)10/h5-8H,1-4H3.
What are the key properties of 2,3,5,6-tetramethyloxan-4-one?
2,3,5,6-tetramethyloxan-4-one has a molecular weight of 156.22 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetramethyloxan-4-one is sourced from PubChem (CID 544597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).