[(1R,2R,5S)-2,4,4,5-tetramethylcyclohexyl] 2-tert-butyl-4,4-dimethylpentanoate

C21H40O2 — CID 126587392

IUPAC[(1R,2R,5S)-2,4,4,5-tetramethylcyclohexyl] 2-tert-butyl-4,4-dimethylpentanoate
SMILESC[C@@H]1CC(C)(C)[C@@H](C)C[C@H]1OC(=O)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C21H40O2/c1-14-12-21(9,10)15(2)11-17(14)23-18(22)16(20(6,7)8)13-19(3,4)5/h14-17H,11-13H2,1-10H3/t14-,15+,16?,17-/m1/s1
InChIKeyZVASFIBVXWCGSH-FCLJQHQZSA-N
MW324.55 g/mol
LogP6.09
Rot. Bonds3

About [(1R,2R,5S)-2,4,4,5-tetramethylcyclohexyl] 2-tert-butyl-4,4-dimethylpentanoate

[(1R,2R,5S)-2,4,4,5-tetramethylcyclohexyl] 2-tert-butyl-4,4-dimethylpentanoate (PubChem CID 126587392) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is [(1R,2R,5S)-2,4,4,5-tetramethylcyclohexyl] 2-tert-butyl-4,4-dimethylpentanoate.

Molecular Properties

Compound Name[(1R,2R,5S)-2,4,4,5-tetramethylcyclohexyl] 2-tert-butyl-4,4-dimethylpentanoate
PubChem CID126587392
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name[(1R,2R,5S)-2,4,4,5-tetramethylcyclohexyl] 2-tert-butyl-4,4-dimethylpentanoate
SMILESC[C@@H]1CC(C)(C)[C@@H](C)C[C@H]1OC(=O)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C21H40O2/c1-14-12-21(9,10)15(2)11-17(14)23-18(22)16(20(6,7)8)13-19(3,4)5/h14-17H,11-13H2,1-10H3/t14-,15+,16?,17-/m1/s1
InChIKeyZVASFIBVXWCGSH-FCLJQHQZSA-N
XLogP6.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1R,2R,5S)-2,4,4,5-tetramethylcyclohexyl] 2-tert-butyl-4,4-dimethylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-adamantyl 2-tert-butyl-4,4-dimethylpentanoate
CID 91425894
ethane;(4-ethyl-3-methylcyclohexyl) 2-tert-butyl-4,4-dimethylpentanoate
CID 143207583
(1,2,3,3-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-4,4-dimethylpentanoate
CID 70888754
ethane;(3-hydroxy-1-adamantyl) 2-tert-butyl-4,4-dimethylpentanoate
CID 144531245
(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) (2S)-2-tert-butyl-4,4-dimethylpentanoate
CID 70997730
4-oxatetracyclo[6.2.1.02,7.03,5]undecan-10-yl 2-tert-butyl-4,4-dimethylpentanoate
CID 167218103
acetyl 2-tert-butyl-4,4-dimethylpentanoate
CID 89383635
2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethyl 2-tert-butyl-4,4-dimethylpentanoate
CID 166861272
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4,4-dimethyl-2-propan-2-ylpentanoate
CID 177471857
N,N-diamino-2-tert-butyl-4,4-dimethylpentanamide
CID 174169742
1-adamantylmethoxymethyl 10-(2-tert-butyl-4,4-dimethylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 89298658
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-tert-butyl-4,4-dimethylpentanoate
CID 123413634

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S)-2,4,4,5-tetramethylcyclohexyl] 2-tert-butyl-4,4-dimethylpentanoate?
The IUPAC name of [(1R,2R,5S)-2,4,4,5-tetramethylcyclohexyl] 2-tert-butyl-4,4-dimethylpentanoate (CID 126587392) is [(1R,2R,5S)-2,4,4,5-tetramethylcyclohexyl] 2-tert-butyl-4,4-dimethylpentanoate.
What is the SMILES notation for [(1R,2R,5S)-2,4,4,5-tetramethylcyclohexyl] 2-tert-butyl-4,4-dimethylpentanoate?
The canonical SMILES for [(1R,2R,5S)-2,4,4,5-tetramethylcyclohexyl] 2-tert-butyl-4,4-dimethylpentanoate is C[C@@H]1CC(C)(C)[C@@H](C)C[C@H]1OC(=O)C(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of [(1R,2R,5S)-2,4,4,5-tetramethylcyclohexyl] 2-tert-butyl-4,4-dimethylpentanoate?
The InChIKey is ZVASFIBVXWCGSH-FCLJQHQZSA-N. The full InChI is InChI=1S/C21H40O2/c1-14-12-21(9,10)15(2)11-17(14)23-18(22)16(20(6,7)8)13-19(3,4)5/h14-17H,11-13H2,1-10H3/t14-,15+,16?,17-/m1/s1.
What are the key properties of [(1R,2R,5S)-2,4,4,5-tetramethylcyclohexyl] 2-tert-butyl-4,4-dimethylpentanoate?
[(1R,2R,5S)-2,4,4,5-tetramethylcyclohexyl] 2-tert-butyl-4,4-dimethylpentanoate has a molecular weight of 324.55 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S)-2,4,4,5-tetramethylcyclohexyl] 2-tert-butyl-4,4-dimethylpentanoate is sourced from PubChem (CID 126587392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).