5-methoxy-6,6-dimethyloxan-2-one

C8H14O3 — CID 153365185

IUPAC5-methoxy-6,6-dimethyloxan-2-one
SMILESCOC1CCC(=O)OC1(C)C
InChIInChI=1S/C8H14O3/c1-8(2)6(10-3)4-5-7(9)11-8/h6H,4-5H2,1-3H3
InChIKeyXJAPUPLRUZDFRW-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.12
Rot. Bonds1

About 5-methoxy-6,6-dimethyloxan-2-one

5-methoxy-6,6-dimethyloxan-2-one (PubChem CID 153365185) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 5-methoxy-6,6-dimethyloxan-2-one.

Molecular Properties

Compound Name5-methoxy-6,6-dimethyloxan-2-one
PubChem CID153365185
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name5-methoxy-6,6-dimethyloxan-2-one
SMILESCOC1CCC(=O)OC1(C)C
InChIInChI=1S/C8H14O3/c1-8(2)6(10-3)4-5-7(9)11-8/h6H,4-5H2,1-3H3
InChIKeyXJAPUPLRUZDFRW-UHFFFAOYSA-N
XLogP1.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5R)-5-methoxy-6,6-dimethyloxan-2-one
CID 101461458
5,6,6-trimethyloxan-2-one
CID 20872380
5-methoxy-6,6-dimethyl-1,3-oxazinan-2-one
CID 58464075
5-amino-7,7-dimethyloxepane-2,6-dione
CID 118241040
4-(dimethoxymethyl)-5,5-dimethyloxolan-2-one
CID 71521739
(4S,5R)-5-hydroxy-4,6,6-trimethyloxan-2-one
CID 13412067
(4R,5S)-5-ethyl-4-methoxy-5-(methoxymethyl)oxolan-2-one
CID 101002966
5-methoxy-6,6-dimethyloxan-2-ol
CID 77491775
5,9,9-trimethyloxonan-2-one
CID 11148110
5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-2-one
CID 12742959
(1R,2S,5R,8S)-2-ethoxy-4,4,8-trimethyl-9-oxatricyclo[6.4.1.01,5]tridecan-10-one
CID 162786821
5-iodo-5-methyloxolan-2-one
CID 129281770

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6,6-dimethyloxan-2-one?
The IUPAC name of 5-methoxy-6,6-dimethyloxan-2-one (CID 153365185) is 5-methoxy-6,6-dimethyloxan-2-one.
What is the SMILES notation for 5-methoxy-6,6-dimethyloxan-2-one?
The canonical SMILES for 5-methoxy-6,6-dimethyloxan-2-one is COC1CCC(=O)OC1(C)C.
What is the InChIKey of 5-methoxy-6,6-dimethyloxan-2-one?
The InChIKey is XJAPUPLRUZDFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-8(2)6(10-3)4-5-7(9)11-8/h6H,4-5H2,1-3H3.
What are the key properties of 5-methoxy-6,6-dimethyloxan-2-one?
5-methoxy-6,6-dimethyloxan-2-one has a molecular weight of 158.20 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6,6-dimethyloxan-2-one is sourced from PubChem (CID 153365185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).