(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanoate

C12H18O4 — CID 59863867

IUPAC(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanoate
SMILESCCCC(=O)OC1CCC2CC1(C)OC2=O
InChIInChI=1S/C12H18O4/c1-3-4-10(13)15-9-6-5-8-7-12(9,2)16-11(8)14/h8-9H,3-7H2,1-2H3
InChIKeyGZCJSHHYEZNDBS-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.81
Rot. Bonds3

About (5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanoate

(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanoate (PubChem CID 59863867) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanoate.

Molecular Properties

Compound Name(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanoate
PubChem CID59863867
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanoate
SMILESCCCC(=O)OC1CCC2CC1(C)OC2=O
InChIInChI=1S/C12H18O4/c1-3-4-10(13)15-9-6-5-8-7-12(9,2)16-11(8)14/h8-9H,3-7H2,1-2H3
InChIKeyGZCJSHHYEZNDBS-UHFFFAOYSA-N
XLogP1.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-5-methyl-6-oxabicyclo[3.2.1]octan-7-one
CID 20576375
formaldehyde;[2-[(5-hydroxy-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-oxoethyl] prop-2-enoate
CID 123164190
(5-isocyano-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-(2-methylprop-2-enoylamino)acetate
CID 58186340
(5,5-dimethyl-2-oxocyclohex-3-en-1-yl) butanoate
CID 18320264
[(4S,9R,17R)-15-hydroxy-5,5,9-trimethyl-14-methylidene-6,16-dioxo-2-pentacyclo[11.3.1.01,10.04,9.015,17]heptadecanyl] butanoate
CID 163978970
bis(2,2,6,6-tetramethylpiperidin-4-yl) decanedioate;(2,2,6,6-tetramethylpiperidin-4-yl) butanoate
CID 161160145
(2,2,5,5-tetramethyl-1-propoxypyrrolidin-3-yl) hexanoate
CID 122414780
copper;cyclohexyl butanoate
CID 67654151
[1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2-methylbutanoate;methane;[2-methyl-1-[(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 161220852
[1-[(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate;methane;[2-methyl-1-[(1-methyl-3-oxo-2-oxabicyclo[2.2.2]octan-6-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(4-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-[(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[2-methyl-1-oxo-1-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]propan-2-yl] 2,2-dimethylbutanoate
CID 157481151
4-O-(4,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate;methane
CID 160640431
(5-methyl-2-oxo-5-propyloxolan-3-yl) 2,2-dimethylpropanoate
CID 163753994

Frequently Asked Questions

What is the IUPAC name of (5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanoate?
The IUPAC name of (5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanoate (CID 59863867) is (5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanoate.
What is the SMILES notation for (5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanoate?
The canonical SMILES for (5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanoate is CCCC(=O)OC1CCC2CC1(C)OC2=O.
What is the InChIKey of (5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanoate?
The InChIKey is GZCJSHHYEZNDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-4-10(13)15-9-6-5-8-7-12(9,2)16-11(8)14/h8-9H,3-7H2,1-2H3.
What are the key properties of (5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanoate?
(5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanoate has a molecular weight of 226.27 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) butanoate is sourced from PubChem (CID 59863867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).