2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one

C15H22O4 — CID 163807294

IUPAC2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCC(C)(C)C(=O)COC1C2OC(=O)C3CC1(C)CC32
InChIInChI=1S/C15H22O4/c1-14(2,3)10(16)7-18-12-11-8-5-15(12,4)6-9(8)13(17)19-11/h8-9,11-12H,5-7H2,1-4H3
InChIKeyNKCUWVKVKWRLEH-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.96
Rot. Bonds3

About 2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one

2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 163807294) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID163807294
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCC(C)(C)C(=O)COC1C2OC(=O)C3CC1(C)CC32
InChIInChI=1S/C15H22O4/c1-14(2,3)10(16)7-18-12-11-8-5-15(12,4)6-9(8)13(17)19-11/h8-9,11-12H,5-7H2,1-4H3
InChIKeyNKCUWVKVKWRLEH-UHFFFAOYSA-N
XLogP1.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one with MolForge

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Related Compounds

(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
CID 58823633
2-hydroxy-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 20576379
[3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 58823611
(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate
CID 89030234
1-O-(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 3-O-[1-(2-methylprop-2-enoyloxy)ethyl] 2-methylpropanedioate
CID 89004952
methane;(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 159169302
2-(2-oxopropoxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 167571291
1-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,3-dimethylbutan-2-one
CID 169281472
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 4-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) butanedioate;methane;[3-[(1-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-[(3-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate;[3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propyl] 2,2-dimethylbutanoate
CID 159023338
(8,8-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-tert-butyl-4-methylpentanoate
CID 163445773
ethane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-ethyl-2-methylbutanoate
CID 91015076
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-difluoropropanoyloxymethyl)prop-2-enoate
CID 90328375

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of 2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 163807294) is 2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for 2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for 2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one is CC(C)(C)C(=O)COC1C2OC(=O)C3CC1(C)CC32.
What is the InChIKey of 2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is NKCUWVKVKWRLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-14(2,3)10(16)7-18-12-11-8-5-15(12,4)6-9(8)13(17)19-11/h8-9,11-12H,5-7H2,1-4H3.
What are the key properties of 2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 266.34 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2-oxobutoxy)-1-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 163807294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).