4,6,6-trimethyloxan-2-one

C8H14O2 — CID 30207

IUPAC4,6,6-trimethyloxan-2-one
SMILESCC1CC(=O)OC(C)(C)C1
InChIInChI=1S/C8H14O2/c1-6-4-7(9)10-8(2,3)5-6/h6H,4-5H2,1-3H3
InChIKeyLEEUQHSCWHVZQP-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.74
Rot. Bonds

About 4,6,6-trimethyloxan-2-one

4,6,6-trimethyloxan-2-one (PubChem CID 30207) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 4,6,6-trimethyloxan-2-one.

Molecular Properties

Compound Name4,6,6-trimethyloxan-2-one
PubChem CID30207
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name4,6,6-trimethyloxan-2-one
SMILESCC1CC(=O)OC(C)(C)C1
InChIInChI=1S/C8H14O2/c1-6-4-7(9)10-8(2,3)5-6/h6H,4-5H2,1-3H3
InChIKeyLEEUQHSCWHVZQP-UHFFFAOYSA-N
XLogP1.74
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 ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6,6-trimethyloxan-2-one?
The IUPAC name of 4,6,6-trimethyloxan-2-one (CID 30207) is 4,6,6-trimethyloxan-2-one.
What is the SMILES notation for 4,6,6-trimethyloxan-2-one?
The canonical SMILES for 4,6,6-trimethyloxan-2-one is CC1CC(=O)OC(C)(C)C1.
What is the InChIKey of 4,6,6-trimethyloxan-2-one?
The InChIKey is LEEUQHSCWHVZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-6-4-7(9)10-8(2,3)5-6/h6H,4-5H2,1-3H3.
What are the key properties of 4,6,6-trimethyloxan-2-one?
4,6,6-trimethyloxan-2-one has a molecular weight of 142.20 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trimethyloxan-2-one is sourced from PubChem (CID 30207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).