3,5,6-trimethyloxan-2-one

C8H14O2 — CID 20717729

IUPAC3,5,6-trimethyloxan-2-one
SMILESCC1CC(C)C(C)OC1=O
InChIInChI=1S/C8H14O2/c1-5-4-6(2)8(9)10-7(5)3/h5-7H,4H2,1-3H3
InChIKeyVKOQCQOCLWZTTK-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.59
Rot. Bonds

About 3,5,6-trimethyloxan-2-one

3,5,6-trimethyloxan-2-one (PubChem CID 20717729) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 3,5,6-trimethyloxan-2-one.

Molecular Properties

Compound Name3,5,6-trimethyloxan-2-one
PubChem CID20717729
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name3,5,6-trimethyloxan-2-one
SMILESCC1CC(C)C(C)OC1=O
InChIInChI=1S/C8H14O2/c1-5-4-6(2)8(9)10-7(5)3/h5-7H,4H2,1-3H3
InChIKeyVKOQCQOCLWZTTK-UHFFFAOYSA-N
XLogP1.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-trimethyloxan-2-one?
The IUPAC name of 3,5,6-trimethyloxan-2-one (CID 20717729) is 3,5,6-trimethyloxan-2-one.
What is the SMILES notation for 3,5,6-trimethyloxan-2-one?
The canonical SMILES for 3,5,6-trimethyloxan-2-one is CC1CC(C)C(C)OC1=O.
What is the InChIKey of 3,5,6-trimethyloxan-2-one?
The InChIKey is VKOQCQOCLWZTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-5-4-6(2)8(9)10-7(5)3/h5-7H,4H2,1-3H3.
What are the key properties of 3,5,6-trimethyloxan-2-one?
3,5,6-trimethyloxan-2-one has a molecular weight of 142.20 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trimethyloxan-2-one is sourced from PubChem (CID 20717729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).