4,5,5,6,6-pentamethyloxan-2-one

C10H18O2 — CID 134335471

IUPAC4,5,5,6,6-pentamethyloxan-2-one
SMILESCC1CC(=O)OC(C)(C)C1(C)C
InChIInChI=1S/C10H18O2/c1-7-6-8(11)12-10(4,5)9(7,2)3/h7H,6H2,1-5H3
InChIKeyUKYJJJRKPPVVIB-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.37
Rot. Bonds

About 4,5,5,6,6-pentamethyloxan-2-one

4,5,5,6,6-pentamethyloxan-2-one (PubChem CID 134335471) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 4,5,5,6,6-pentamethyloxan-2-one.

Molecular Properties

Compound Name4,5,5,6,6-pentamethyloxan-2-one
PubChem CID134335471
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name4,5,5,6,6-pentamethyloxan-2-one
SMILESCC1CC(=O)OC(C)(C)C1(C)C
InChIInChI=1S/C10H18O2/c1-7-6-8(11)12-10(4,5)9(7,2)3/h7H,6H2,1-5H3
InChIKeyUKYJJJRKPPVVIB-UHFFFAOYSA-N
XLogP2.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tetrahydro-4,6,6-trimethyl-2H-pyran-2-one
CID 30207
3-(Propan-2-yl)oxane-2,6-dione
CID 14294878
4,4,7,7-Tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one
CID 572957
2-(Isopropyl)-5,5-dimethyl-1,5-pentanolide
CID 106762
3,3,6,6-Tetramethyloxan-2-one
CID 12224439
(1R,6S)-4,4,7,7-Tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one
CID 2724747
(3R,4S,5S,6R)-3,4,5,6-tetramethyloxan-2-one
CID 11030066
5-Tert-butyloxan-2-one
CID 14469765
5,6,6-Trimethyloxan-2-one
CID 20872380
tert-butyl (3S)-2,3,5,5-tetramethyl-4-oxohexanoate
CID 134916373
tert-butyl (3S)-3-ethyl-2,5,5-trimethyl-4-oxohexanoate
CID 134916564
Ethyl 2-(2,2-dimethyloxan-4-yl)propanoate
CID 135038837

Frequently Asked Questions

What is the IUPAC name of 4,5,5,6,6-pentamethyloxan-2-one?
The IUPAC name of 4,5,5,6,6-pentamethyloxan-2-one (CID 134335471) is 4,5,5,6,6-pentamethyloxan-2-one.
What is the SMILES notation for 4,5,5,6,6-pentamethyloxan-2-one?
The canonical SMILES for 4,5,5,6,6-pentamethyloxan-2-one is CC1CC(=O)OC(C)(C)C1(C)C.
What is the InChIKey of 4,5,5,6,6-pentamethyloxan-2-one?
The InChIKey is UKYJJJRKPPVVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-7-6-8(11)12-10(4,5)9(7,2)3/h7H,6H2,1-5H3.
What are the key properties of 4,5,5,6,6-pentamethyloxan-2-one?
4,5,5,6,6-pentamethyloxan-2-one has a molecular weight of 170.25 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5,6,6-pentamethyloxan-2-one is sourced from PubChem (CID 134335471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).