1-O-(1-adamantyl) 5-O-tert-butyl 4-(2-cyano-2-methylpropyl)-2-ethyl-2,4-dimethylpentanedioate

C28H45NO4 — CID 22944798

IUPAC1-O-(1-adamantyl) 5-O-tert-butyl 4-(2-cyano-2-methylpropyl)-2-ethyl-2,4-dimethylpentanedioate
SMILESCCC(C)(CC(C)(CC(C)(C)C#N)C(=O)OC(C)(C)C)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H45NO4/c1-9-26(7,17-27(8,16-25(5,6)18-29)23(31)32-24(2,3)4)22(30)33-28-13-19-10-20(14-28)12-21(11-19)15-28/h19-21H,9-17H2,1-8H3
InChIKeySSWJEVNCYRUHKU-UHFFFAOYSA-N
MW459.67 g/mol
LogP6.59
Rot. Bonds8

About 1-O-(1-adamantyl) 5-O-tert-butyl 4-(2-cyano-2-methylpropyl)-2-ethyl-2,4-dimethylpentanedioate

1-O-(1-adamantyl) 5-O-tert-butyl 4-(2-cyano-2-methylpropyl)-2-ethyl-2,4-dimethylpentanedioate (PubChem CID 22944798) has the molecular formula C28H45NO4 and a molecular weight of 459.67 g/mol. Its IUPAC name is 1-O-(1-adamantyl) 5-O-tert-butyl 4-(2-cyano-2-methylpropyl)-2-ethyl-2,4-dimethylpentanedioate.

Molecular Properties

Compound Name1-O-(1-adamantyl) 5-O-tert-butyl 4-(2-cyano-2-methylpropyl)-2-ethyl-2,4-dimethylpentanedioate
PubChem CID22944798
Molecular FormulaC28H45NO4
Molecular Weight459.67 g/mol
Exact Mass459.33
IUPAC Name1-O-(1-adamantyl) 5-O-tert-butyl 4-(2-cyano-2-methylpropyl)-2-ethyl-2,4-dimethylpentanedioate
SMILESCCC(C)(CC(C)(CC(C)(C)C#N)C(=O)OC(C)(C)C)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H45NO4/c1-9-26(7,17-27(8,16-25(5,6)18-29)23(31)32-24(2,3)4)22(30)33-28-13-19-10-20(14-28)12-21(11-19)15-28/h19-21H,9-17H2,1-8H3
InChIKeySSWJEVNCYRUHKU-UHFFFAOYSA-N
XLogP6.59
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.67
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-(1-adamantyl) 5-O-tert-butyl 4-(2-cyano-2-methylpropyl)-2-ethyl-2,4-dimethylpentanedioate with MolForge

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Related Compounds

1-O-(1-adamantyl) 5-O-tert-butyl 2-ethyl-2,4-dimethylpentanedioate;methane
CID 159547180
5-O-tert-butyl 1-O-(2-methyl-2-adamantyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 54413953
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
6-(1-adamantyloxycarbonyl)-2-ethyl-9-[(9-methoxy-5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)oxy]-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid
CID 20632538
6-(1-adamantyloxycarbonyl)-9-[(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl)oxy]-2-ethyl-2,4,6,8,8-pentamethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxononanoic acid
CID 20632530
4-O-(1-adamantyl) 1-O-methyl 2-ethyl-2-methylbutanedioate
CID 54131169
1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid
CID 121382069
1-O-(1-adamantyl) 3-O,3-O-ditert-butyl 6-methylhepta-1,6-diene-1,3,3-tricarboxylate
CID 101150216
1-O-(3,5-dihydroxy-1-adamantyl) 5-O-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate
CID 20622099
1-O-(1-adamantyl) 5-O-[3-(2,3-dihydroxypropylsulfinyl)-2-hydroxypropyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 90276105
1-O-(1-adamantyl) 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2-difluoropropanedioate
CID 67476826
4-O-(1-adamantyl) 1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;4-O-(1-adamantyl) 7-O-(4,4-dimethylpentyl) 1-O-(1,1-diphenylethyl) 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate;1-O-tert-butyl 7-O-(4,4-dimethylpentyl) 4-O-methyl 1,1,4,7-tetramethylnonane-1,4,7-tricarboxylate
CID 159015580

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-adamantyl) 5-O-tert-butyl 4-(2-cyano-2-methylpropyl)-2-ethyl-2,4-dimethylpentanedioate?
The IUPAC name of 1-O-(1-adamantyl) 5-O-tert-butyl 4-(2-cyano-2-methylpropyl)-2-ethyl-2,4-dimethylpentanedioate (CID 22944798) is 1-O-(1-adamantyl) 5-O-tert-butyl 4-(2-cyano-2-methylpropyl)-2-ethyl-2,4-dimethylpentanedioate.
What is the SMILES notation for 1-O-(1-adamantyl) 5-O-tert-butyl 4-(2-cyano-2-methylpropyl)-2-ethyl-2,4-dimethylpentanedioate?
The canonical SMILES for 1-O-(1-adamantyl) 5-O-tert-butyl 4-(2-cyano-2-methylpropyl)-2-ethyl-2,4-dimethylpentanedioate is CCC(C)(CC(C)(CC(C)(C)C#N)C(=O)OC(C)(C)C)C(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-O-(1-adamantyl) 5-O-tert-butyl 4-(2-cyano-2-methylpropyl)-2-ethyl-2,4-dimethylpentanedioate?
The InChIKey is SSWJEVNCYRUHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45NO4/c1-9-26(7,17-27(8,16-25(5,6)18-29)23(31)32-24(2,3)4)22(30)33-28-13-19-10-20(14-28)12-21(11-19)15-28/h19-21H,9-17H2,1-8H3.
What are the key properties of 1-O-(1-adamantyl) 5-O-tert-butyl 4-(2-cyano-2-methylpropyl)-2-ethyl-2,4-dimethylpentanedioate?
1-O-(1-adamantyl) 5-O-tert-butyl 4-(2-cyano-2-methylpropyl)-2-ethyl-2,4-dimethylpentanedioate has a molecular weight of 459.67 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-adamantyl) 5-O-tert-butyl 4-(2-cyano-2-methylpropyl)-2-ethyl-2,4-dimethylpentanedioate is sourced from PubChem (CID 22944798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).