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

C9H16O2 — CID 20816372

IUPAC2,4,5,6-tetramethyloxan-3-one
SMILESCC1OC(C)C(C)C(C)C1=O
InChIInChI=1S/C9H16O2/c1-5-6(2)9(10)8(4)11-7(5)3/h5-8H,1-4H3
InChIKeyXSHVPMXQBXOEBN-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.63
Rot. Bonds

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

2,4,5,6-tetramethyloxan-3-one (PubChem CID 20816372) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 2,4,5,6-tetramethyloxan-3-one.

Molecular Properties

Compound Name2,4,5,6-tetramethyloxan-3-one
PubChem CID20816372
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name2,4,5,6-tetramethyloxan-3-one
SMILESCC1OC(C)C(C)C(C)C1=O
InChIInChI=1S/C9H16O2/c1-5-6(2)9(10)8(4)11-7(5)3/h5-8H,1-4H3
InChIKeyXSHVPMXQBXOEBN-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 2,4,5,6-tetramethyloxan-3-one?
The IUPAC name of 2,4,5,6-tetramethyloxan-3-one (CID 20816372) is 2,4,5,6-tetramethyloxan-3-one.
What is the SMILES notation for 2,4,5,6-tetramethyloxan-3-one?
The canonical SMILES for 2,4,5,6-tetramethyloxan-3-one is CC1OC(C)C(C)C(C)C1=O.
What is the InChIKey of 2,4,5,6-tetramethyloxan-3-one?
The InChIKey is XSHVPMXQBXOEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-6(2)9(10)8(4)11-7(5)3/h5-8H,1-4H3.
What are the key properties of 2,4,5,6-tetramethyloxan-3-one?
2,4,5,6-tetramethyloxan-3-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 2,4,5,6-tetramethyloxan-3-one is sourced from PubChem (CID 20816372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).