1-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one

C9H14O3 — CID 86127684

IUPAC1-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one
SMILESCCC12COC(C)(CC(=O)C1)O2
InChIInChI=1S/C9H14O3/c1-3-9-5-7(10)4-8(2,12-9)11-6-9/h3-6H2,1-2H3
InChIKeyQFZSXTAWYMYWFJ-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.26
Rot. Bonds1

About 1-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one

1-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one (PubChem CID 86127684) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name1-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one
PubChem CID86127684
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name1-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one
SMILESCCC12COC(C)(CC(=O)C1)O2
InChIInChI=1S/C9H14O3/c1-3-9-5-7(10)4-8(2,12-9)11-6-9/h3-6H2,1-2H3
InChIKeyQFZSXTAWYMYWFJ-UHFFFAOYSA-N
XLogP1.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one with MolForge

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Related Compounds

1,5-Dimethyl-6,8-dioxabicyclo[3.2.1]-octan-2-one
CID 85416041
5-Methyl-1-nonyl-6,8-dioxabicyclo(3.2.1)octan-3-one
CID 86127688
4,5,7,7-Tetramethyl-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 10241485
5,7,7-Trimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 44324225
(1S,5S)-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one
CID 11105592
(1S,5S)-1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 11147844
1-Ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 134936285
7-Ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one
CID 13429320
1,5-Dimethyl-6,8-dioxabicyclo[3.2.1]octan-3-one
CID 14481979
Methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octane
CID 86748227
(1R,4R,5R)-5-ethyl-4-methyl-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 10855920
(1R,5S,7R)-7-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one
CID 13429321

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one?
The IUPAC name of 1-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one (CID 86127684) is 1-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 1-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 1-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one is CCC12COC(C)(CC(=O)C1)O2.
What is the InChIKey of 1-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one?
The InChIKey is QFZSXTAWYMYWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-9-5-7(10)4-8(2,12-9)11-6-9/h3-6H2,1-2H3.
What are the key properties of 1-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one?
1-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one has a molecular weight of 170.21 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-methyl-6,8-dioxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 86127684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).