(1-methyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl) 2,2-dimethylbutanoate

C15H24O4 — CID 59440492

IUPAC(1-methyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2CCC1(C)OC(=O)C2
InChIInChI=1S/C15H24O4/c1-5-14(2,3)13(17)18-11-8-10-6-7-15(11,4)19-12(16)9-10/h10-11H,5-9H2,1-4H3
InChIKeyPTWVWTLAURFVEQ-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.84
Rot. Bonds3

About (1-methyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl) 2,2-dimethylbutanoate

(1-methyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl) 2,2-dimethylbutanoate (PubChem CID 59440492) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (1-methyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(1-methyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl) 2,2-dimethylbutanoate
PubChem CID59440492
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(1-methyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2CCC1(C)OC(=O)C2
InChIInChI=1S/C15H24O4/c1-5-14(2,3)13(17)18-11-8-10-6-7-15(11,4)19-12(16)9-10/h10-11H,5-9H2,1-4H3
InChIKeyPTWVWTLAURFVEQ-UHFFFAOYSA-N
XLogP2.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1-methyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl) 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,2-dimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3-trimethyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 90936683
(4-isocyano-4-methyl-5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 59815529
[(1S,2S,4R)-1-methyl-6-oxo-2-bicyclo[2.2.2]octanyl] acetate
CID 11298521
2-(1-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate
CID 129085447
(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;ethane
CID 144704866
[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
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 91176528
[2-oxo-5,5-bis(trifluoromethyl)oxolan-3-yl] 2,2-dimethylbutanoate
CID 58676266
(3-cyano-2-oxo-1-oxaspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate
CID 59815523
(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylthian-4-yl) 2,2-dimethylbutanoate;(5-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 159347039
[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
(3,4,5-trimethylcyclohexyl) 2,2-dimethylbutanoate
CID 167692238

Frequently Asked Questions

What is the IUPAC name of (1-methyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl) 2,2-dimethylbutanoate?
The IUPAC name of (1-methyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl) 2,2-dimethylbutanoate (CID 59440492) is (1-methyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (1-methyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (1-methyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC2CCC1(C)OC(=O)C2.
What is the InChIKey of (1-methyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl) 2,2-dimethylbutanoate?
The InChIKey is PTWVWTLAURFVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-5-14(2,3)13(17)18-11-8-10-6-7-15(11,4)19-12(16)9-10/h10-11H,5-9H2,1-4H3.
What are the key properties of (1-methyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl) 2,2-dimethylbutanoate?
(1-methyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl) 2,2-dimethylbutanoate has a molecular weight of 268.35 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3-oxo-2-oxabicyclo[3.2.2]nonan-7-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 59440492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).