bis[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-ethyl-2,4,4-trimethylpentanedioate

C36H54O8 — CID 58520271

IUPACbis[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C36H54O8/c1-7-34(4,32(40)42-19-30(38)44-36(6)27-14-23-9-24(16-27)17-28(36)15-23)20-33(2,3)31(39)41-18-29(37)43-35(5)25-10-21-8-22(12-25)13-26(35)11-21/h21-28H,7-20H2,1-6H3
InChIKeyNKYMLSBZKKHGPP-UHFFFAOYSA-N
MW614.82 g/mol
LogP6.42
Rot. Bonds11

About bis[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-ethyl-2,4,4-trimethylpentanedioate

bis[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 58520271) has the molecular formula C36H54O8 and a molecular weight of 614.82 g/mol. Its IUPAC name is bis[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Namebis[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID58520271
Molecular FormulaC36H54O8
Molecular Weight614.82 g/mol
Exact Mass614.38
IUPAC Namebis[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C36H54O8/c1-7-34(4,32(40)42-19-30(38)44-36(6)27-14-23-9-24(16-27)17-28(36)15-23)20-33(2,3)31(39)41-18-29(37)43-35(5)25-10-21-8-22(12-25)13-26(35)11-21/h21-28H,7-20H2,1-6H3
InChIKeyNKYMLSBZKKHGPP-UHFFFAOYSA-N
XLogP6.42
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.82
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-ethyl-2,4,4-trimethylpentanedioate with MolForge

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Launch Full Analysis

Related Compounds

1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 20710374
5-O-tert-butyl 1-O-(2-methyl-2-adamantyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 54413953
1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 23572043
[2-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 163587731
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-cyclopentyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 67473178
1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59083544
1,3-dithian-2-ylmethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 161002860
(2-methyl-2-adamantyl) 3-iodo-2,2-dimethylpropanoate
CID 148630811
3-O-methyl 5-O-(2-methyl-2-adamantyl) 1-O-(3-methyl-5-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59950350
[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-methylbut-3-enoate
CID 91052466
[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
CID 58975618

Frequently Asked Questions

What is the IUPAC name of bis[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The IUPAC name of bis[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-ethyl-2,4,4-trimethylpentanedioate (CID 58520271) is bis[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-ethyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for bis[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for bis[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-ethyl-2,4,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of bis[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is NKYMLSBZKKHGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54O8/c1-7-34(4,32(40)42-19-30(38)44-36(6)27-14-23-9-24(16-27)17-28(36)15-23)20-33(2,3)31(39)41-18-29(37)43-35(5)25-10-21-8-22(12-25)13-26(35)11-21/h21-28H,7-20H2,1-6H3.
What are the key properties of bis[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-ethyl-2,4,4-trimethylpentanedioate?
bis[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 614.82 g/mol, XLogP of 6.42, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 58520271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).