[2-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate

C20H30O6 — CID 163587731

IUPAC[2-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OCC(=O)OC1(C)C2CC3CC(C2)C1C3
InChIInChI=1S/C20H30O6/c1-5-19(2,3)18(23)25-10-16(21)24-11-17(22)26-20(4)14-7-12-6-13(9-14)15(20)8-12/h12-15H,5-11H2,1-4H3
InChIKeyGMWVELOTELLLLE-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.88
Rot. Bonds7

About [2-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate

[2-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate (PubChem CID 163587731) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is [2-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate
PubChem CID163587731
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name[2-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OCC(=O)OC1(C)C2CC3CC(C2)C1C3
InChIInChI=1S/C20H30O6/c1-5-19(2,3)18(23)25-10-16(21)24-11-17(22)26-20(4)14-7-12-6-13(9-14)15(20)8-12/h12-15H,5-11H2,1-4H3
InChIKeyGMWVELOTELLLLE-UHFFFAOYSA-N
XLogP2.88
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

bis[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 58520271
[2-[(2-cyclopentyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 67473178
[2-(2-adamantyloxy)-2-oxoethyl] 2,2-dimethylbutanoate
CID 59289706
2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate
CID 158916916
[2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2-(1-hydroxy-2,2-dimethylbutoxy)acetate
CID 162096528
(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl) 2,3,3-trimethyl-2-(1-methylcyclopropyl)butanoate
CID 163629898
[2-[(5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 59326446
[4-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]phenyl]-diphenylazanium
CID 163755609
(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(3-methyl-1-adamantyl) 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 158836813
1,3-dithian-2-ylmethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 161002860
ethane;[1-[(2-methyl-2-adamantyl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 91267656
[2-[(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-methylcyclopentyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethyl] 2,2-dimethylbutanoate
CID 91347943

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate (CID 163587731) is [2-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(=O)OCC(=O)OC1(C)C2CC3CC(C2)C1C3.
What is the InChIKey of [2-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The InChIKey is GMWVELOTELLLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6/c1-5-19(2,3)18(23)25-10-16(21)24-11-17(22)26-20(4)14-7-12-6-13(9-14)15(20)8-12/h12-15H,5-11H2,1-4H3.
What are the key properties of [2-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate?
[2-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate has a molecular weight of 366.45 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 163587731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).