2-(1-adamantyl)propan-2-yl 2-tert-butyl-2,4-dimethylpentanoate

C24H42O2 — CID 123331394

IUPAC2-(1-adamantyl)propan-2-yl 2-tert-butyl-2,4-dimethylpentanoate
SMILESCC(C)CC(C)(C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2)C(C)(C)C
InChIInChI=1S/C24H42O2/c1-16(2)12-23(8,21(3,4)5)20(25)26-22(6,7)24-13-17-9-18(14-24)11-19(10-17)15-24/h16-19H,9-15H2,1-8H3
InChIKeyORYGPEYCIWCVSX-UHFFFAOYSA-N
MW362.60 g/mol
LogP6.62
Rot. Bonds5

About 2-(1-adamantyl)propan-2-yl 2-tert-butyl-2,4-dimethylpentanoate

2-(1-adamantyl)propan-2-yl 2-tert-butyl-2,4-dimethylpentanoate (PubChem CID 123331394) has the molecular formula C24H42O2 and a molecular weight of 362.60 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2-tert-butyl-2,4-dimethylpentanoate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 2-tert-butyl-2,4-dimethylpentanoate
PubChem CID123331394
Molecular FormulaC24H42O2
Molecular Weight362.60 g/mol
Exact Mass362.32
IUPAC Name2-(1-adamantyl)propan-2-yl 2-tert-butyl-2,4-dimethylpentanoate
SMILESCC(C)CC(C)(C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2)C(C)(C)C
InChIInChI=1S/C24H42O2/c1-16(2)12-23(8,21(3,4)5)20(25)26-22(6,7)24-13-17-9-18(14-24)11-19(10-17)15-24/h16-19H,9-15H2,1-8H3
InChIKeyORYGPEYCIWCVSX-UHFFFAOYSA-N
XLogP6.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-adamantyl)propan-2-yl 2-methylbutanoate
CID 22964827
2-(1-adamantyl)propan-2-yl methyl carbonate
CID 118343727
2-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate
CID 67302728
3-[2-(1-adamantyl)propan-2-yloxy]-2-methyl-3-oxopropanoic acid
CID 170442801
2-(1-adamantyl)propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate;(2-ethyl-2-adamantyl) 2-ethyl-3-hydroxy-2-methylbutanoate
CID 123222918
(3-methyl-3-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-tert-butyl-2,4-dimethylpentanoate
CID 91080885
2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
CID 123217123
2-(3-hydroxy-1-adamantyl)propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 21063578
2-(1-tricyclo[4.3.1.13,8]undecanyl)propan-2-yl 1-(2,2-dimethylpropyl)-2-methylcyclopropane-1-carboxylate
CID 123554723
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate
CID 158269161
tert-butyl 2,3,3-trimethyl-2-(2-methylpropyl)pentanoate
CID 88590008
(1R)-1-[2-(1-adamantyl)propan-2-yloxy]-2,2-dimethylbutan-1-ol
CID 71030049

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2-tert-butyl-2,4-dimethylpentanoate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 2-tert-butyl-2,4-dimethylpentanoate (CID 123331394) is 2-(1-adamantyl)propan-2-yl 2-tert-butyl-2,4-dimethylpentanoate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2-tert-butyl-2,4-dimethylpentanoate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2-tert-butyl-2,4-dimethylpentanoate is CC(C)CC(C)(C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2)C(C)(C)C.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2-tert-butyl-2,4-dimethylpentanoate?
The InChIKey is ORYGPEYCIWCVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O2/c1-16(2)12-23(8,21(3,4)5)20(25)26-22(6,7)24-13-17-9-18(14-24)11-19(10-17)15-24/h16-19H,9-15H2,1-8H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 2-tert-butyl-2,4-dimethylpentanoate?
2-(1-adamantyl)propan-2-yl 2-tert-butyl-2,4-dimethylpentanoate has a molecular weight of 362.60 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 2-tert-butyl-2,4-dimethylpentanoate is sourced from PubChem (CID 123331394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).