(3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate

C22H38O3 — CID 58961909

IUPAC(3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(C)(C)C
InChIInChI=1S/C22H38O3/c1-18(2,3)13-20(7,19(4,5)6)17(23)25-22-11-15-8-16(12-22)10-21(24,9-15)14-22/h15-16,24H,8-14H2,1-7H3
InChIKeyGXKUICNCSFGGPO-UHFFFAOYSA-N
MW350.54 g/mol
LogP5.10
Rot. Bonds3

About (3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate

(3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 58961909) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID58961909
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name(3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(C)(C)C
InChIInChI=1S/C22H38O3/c1-18(2,3)13-20(7,19(4,5)6)17(23)25-22-11-15-8-16(12-22)10-21(24,9-15)14-22/h15-16,24H,8-14H2,1-7H3
InChIKeyGXKUICNCSFGGPO-UHFFFAOYSA-N
XLogP5.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate
CID 134214124
(3-hydroxy-1-adamantyl) 2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecaethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,16-hexadecamethyloctadecanoate
CID 123813247
(3-hydroxy-1-adamantyl) 2-butan-2-yl-4,4-dimethyl-2-(trifluoromethyl)pentanoate
CID 123755105
(3-hydroxy-1-adamantyl) 2-methyl-2-(methylamino)butanoate
CID 130207603
[(7R)-3-hydroxy-1-adamantyl] 2-tert-butyl-2,4-dimethylpent-3-enoate
CID 71187774
(3,5-dihydroxy-1-adamantyl) 2-tert-butyl-2-methylpentanoate
CID 123790866
ethane;(3-hydroxy-1-adamantyl) 2-tert-butyl-4,4-dimethylpentanoate
CID 144531245
(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
(3-hydroxy-1-adamantyl)oxycarbonyloxymethyl 2,2-dimethylbutanoate
CID 159848662
1-adamantyl 2-tert-butyl-2-chloro-4,4-dimethylpentanoate
CID 139519763
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 118580056
[1-hydroxy-3-(2-hydroxyethyl)-3-bicyclo[3.3.1]nonanyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 91041511

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of (3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate (CID 58961909) is (3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for (3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for (3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate is CC(C)(C)CC(C)(C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(C)(C)C.
What is the InChIKey of (3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is GXKUICNCSFGGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3/c1-18(2,3)13-20(7,19(4,5)6)17(23)25-22-11-15-8-16(12-22)10-21(24,9-15)14-22/h15-16,24H,8-14H2,1-7H3.
What are the key properties of (3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate?
(3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 350.54 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 58961909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).