ethane;(3-hydroxy-1-adamantyl) 2-tert-butyl-4,4-dimethylpentanoate

C23H42O3 — CID 144531245

IUPACethane;(3-hydroxy-1-adamantyl) 2-tert-butyl-4,4-dimethylpentanoate
SMILESCC.CC(C)(C)CC(C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(C)(C)C
InChIInChI=1S/C21H36O3.C2H6/c1-18(2,3)12-16(19(4,5)6)17(22)24-21-10-14-7-15(11-21)9-20(23,8-14)13-21;1-2/h14-16,23H,7-13H2,1-6H3;1-2H3
InChIKeyKYZUHCGOGHRPMI-UHFFFAOYSA-N
MW366.59 g/mol
LogP5.74
Rot. Bonds3

About ethane;(3-hydroxy-1-adamantyl) 2-tert-butyl-4,4-dimethylpentanoate

ethane;(3-hydroxy-1-adamantyl) 2-tert-butyl-4,4-dimethylpentanoate (PubChem CID 144531245) has the molecular formula C23H42O3 and a molecular weight of 366.59 g/mol. Its IUPAC name is ethane;(3-hydroxy-1-adamantyl) 2-tert-butyl-4,4-dimethylpentanoate.

Molecular Properties

Compound Nameethane;(3-hydroxy-1-adamantyl) 2-tert-butyl-4,4-dimethylpentanoate
PubChem CID144531245
Molecular FormulaC23H42O3
Molecular Weight366.59 g/mol
Exact Mass366.31
IUPAC Nameethane;(3-hydroxy-1-adamantyl) 2-tert-butyl-4,4-dimethylpentanoate
SMILESCC.CC(C)(C)CC(C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(C)(C)C
InChIInChI=1S/C21H36O3.C2H6/c1-18(2,3)12-16(19(4,5)6)17(22)24-21-10-14-7-15(11-21)9-20(23,8-14)13-21;1-2/h14-16,23H,7-13H2,1-6H3;1-2H3
InChIKeyKYZUHCGOGHRPMI-UHFFFAOYSA-N
XLogP5.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethane;(3-hydroxy-1-adamantyl) 2-tert-butyl-4,4-dimethylpentanoate with MolForge

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Related Compounds

1-adamantyl 2-tert-butyl-4,4-dimethylpentanoate
CID 91425894
(3-hydroxy-1-adamantyl) 2-ethyl-3-methylbutanoate
CID 129308989
(3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate
CID 134214124
(3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 58961909
(3-hydroxy-1-adamantyl) 2-methyl-2-(methylamino)butanoate
CID 130207603
(3-hydroxy-1-adamantyl)oxycarbonyloxymethyl 2,2-dimethylbutanoate
CID 159848662
4-pentacyclo[8.4.1.14,7.02,12.08,13]hexadecanyl 2-tert-butyl-4,4-dimethylpentanoate
CID 91288344
(3-hydroxy-1-adamantyl) 2-butan-2-yl-4,4-dimethyl-2-(trifluoromethyl)pentanoate
CID 123755105
2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate
CID 59602370
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 157306554
[(7R)-3-hydroxy-1-adamantyl] 2-tert-butyl-2,4-dimethylpent-3-enoate
CID 71187774
(3-hydroxy-1-adamantyl) 2-(1-adamantylmethyl)-3-oxopropanoate
CID 91565761

Frequently Asked Questions

What is the IUPAC name of ethane;(3-hydroxy-1-adamantyl) 2-tert-butyl-4,4-dimethylpentanoate?
The IUPAC name of ethane;(3-hydroxy-1-adamantyl) 2-tert-butyl-4,4-dimethylpentanoate (CID 144531245) is ethane;(3-hydroxy-1-adamantyl) 2-tert-butyl-4,4-dimethylpentanoate.
What is the SMILES notation for ethane;(3-hydroxy-1-adamantyl) 2-tert-butyl-4,4-dimethylpentanoate?
The canonical SMILES for ethane;(3-hydroxy-1-adamantyl) 2-tert-butyl-4,4-dimethylpentanoate is CC.CC(C)(C)CC(C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(C)(C)C.
What is the InChIKey of ethane;(3-hydroxy-1-adamantyl) 2-tert-butyl-4,4-dimethylpentanoate?
The InChIKey is KYZUHCGOGHRPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O3.C2H6/c1-18(2,3)12-16(19(4,5)6)17(22)24-21-10-14-7-15(11-21)9-20(23,8-14)13-21;1-2/h14-16,23H,7-13H2,1-6H3;1-2H3.
What are the key properties of ethane;(3-hydroxy-1-adamantyl) 2-tert-butyl-4,4-dimethylpentanoate?
ethane;(3-hydroxy-1-adamantyl) 2-tert-butyl-4,4-dimethylpentanoate has a molecular weight of 366.59 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3-hydroxy-1-adamantyl) 2-tert-butyl-4,4-dimethylpentanoate is sourced from PubChem (CID 144531245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).