[2-oxo-2-[(2,3,6-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate

C19H28O6 — CID 118910067

IUPAC[2-oxo-2-[(2,3,6-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OC1(C)C2CC3C(C)(C2)C(=O)OC31C
InChIInChI=1S/C19H28O6/c1-7-16(2,3)14(21)23-10-13(20)24-18(5)11-8-12-17(4,9-11)15(22)25-19(12,18)6/h11-12H,7-10H2,1-6H3
InChIKeyFXVKPPCADPEWSN-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.63
Rot. Bonds5

About [2-oxo-2-[(2,3,6-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate

[2-oxo-2-[(2,3,6-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate (PubChem CID 118910067) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is [2-oxo-2-[(2,3,6-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-[(2,3,6-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
PubChem CID118910067
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name[2-oxo-2-[(2,3,6-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OC1(C)C2CC3C(C)(C2)C(=O)OC31C
InChIInChI=1S/C19H28O6/c1-7-16(2,3)14(21)23-10-13(20)24-18(5)11-8-12-17(4,9-11)15(22)25-19(12,18)6/h11-12H,7-10H2,1-6H3
InChIKeyFXVKPPCADPEWSN-UHFFFAOYSA-N
XLogP2.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [2-oxo-2-[(2,3,6-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

methane;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 161322097
[2-[(2-cyclopentyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 67473178
(1,2,2,3,3,4-hexamethylcyclopentyl) 2,2-dimethylbutanoate
CID 163658734
[2-[1-(2-methylbutan-2-yl)cyclohexyl]oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 158067621
[2-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 163587731
[2-(5-hydroxy-3,5-dimethyloxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 121423079
[2-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 71020817
[2-[(5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 59326446
[2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 67473202
(2-cyclopropyloxy-2-oxoethyl) 2,2-dimethylbutanoate
CID 118132262
[2-[(6-cyano-5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 170089351
bis[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 58520271

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2,3,6-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-oxo-2-[(2,3,6-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate (CID 118910067) is [2-oxo-2-[(2,3,6-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-oxo-2-[(2,3,6-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-oxo-2-[(2,3,6-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(=O)OC1(C)C2CC3C(C)(C2)C(=O)OC31C.
What is the InChIKey of [2-oxo-2-[(2,3,6-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?
The InChIKey is FXVKPPCADPEWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6/c1-7-16(2,3)14(21)23-10-13(20)24-18(5)11-8-12-17(4,9-11)15(22)25-19(12,18)6/h11-12H,7-10H2,1-6H3.
What are the key properties of [2-oxo-2-[(2,3,6-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?
[2-oxo-2-[(2,3,6-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate has a molecular weight of 352.43 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2,3,6-trimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 118910067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).