2-(1-adamantyl)propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate;(2-ethyl-2-adamantyl) 2-ethyl-3-hydroxy-2-methylbutanoate

C39H66O6 — CID 123222918

IUPAC2-(1-adamantyl)propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate;(2-ethyl-2-adamantyl) 2-ethyl-3-hydroxy-2-methylbutanoate
SMILESCCC(C)(C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2)C(C)O.CCC(C)(C(=O)OC1(CC)C2CC3CC(C2)CC1C3)C(C)O
InChIInChI=1S/C20H34O3.C19H32O3/c1-6-19(5,13(2)21)17(22)23-18(3,4)20-10-14-7-15(11-20)9-16(8-14)12-20;1-5-18(4,12(3)20)17(21)22-19(6-2)15-8-13-7-14(10-15)11-16(19)9-13/h13-16,21H,6-12H2,1-5H3;12-16,20H,5-11H2,1-4H3
InChIKeyNHWPRDFPDLXUJS-UHFFFAOYSA-N
MW630.95 g/mol
LogP8.25
Rot. Bonds10

About 2-(1-adamantyl)propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate;(2-ethyl-2-adamantyl) 2-ethyl-3-hydroxy-2-methylbutanoate

2-(1-adamantyl)propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate;(2-ethyl-2-adamantyl) 2-ethyl-3-hydroxy-2-methylbutanoate (PubChem CID 123222918) has the molecular formula C39H66O6 and a molecular weight of 630.95 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate;(2-ethyl-2-adamantyl) 2-ethyl-3-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate;(2-ethyl-2-adamantyl) 2-ethyl-3-hydroxy-2-methylbutanoate
PubChem CID123222918
Molecular FormulaC39H66O6
Molecular Weight630.95 g/mol
Exact Mass630.49
IUPAC Name2-(1-adamantyl)propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate;(2-ethyl-2-adamantyl) 2-ethyl-3-hydroxy-2-methylbutanoate
SMILESCCC(C)(C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2)C(C)O.CCC(C)(C(=O)OC1(CC)C2CC3CC(C2)CC1C3)C(C)O
InChIInChI=1S/C20H34O3.C19H32O3/c1-6-19(5,13(2)21)17(22)23-18(3,4)20-10-14-7-15(11-20)9-16(8-14)12-20;1-5-18(4,12(3)20)17(21)22-19(6-2)15-8-13-7-14(10-15)11-16(19)9-13/h13-16,21H,6-12H2,1-5H3;12-16,20H,5-11H2,1-4H3
InChIKeyNHWPRDFPDLXUJS-UHFFFAOYSA-N
XLogP8.25
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.95
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

(2-ethyl-2-adamantyl) 2-fluoro-2-methylbutanoate
CID 58823640
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[1-(3-bicyclo[3.3.1]nonanyl)-2-methylpropyl] 2,2-dimethylbutanoate;(2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 90965258
2-(1-adamantyl)propan-2-yl 2-methylbutanoate
CID 22964827
(2-ethyl-2-adamantyl) 2-cyano-2-methylbutanoate
CID 58823488
2-(1-adamantyl)propan-2-yl 2-tert-butyl-2,4-dimethylpentanoate
CID 123331394
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 160741292
(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 91114231
2-(1-adamantyl)propan-2-yl methyl carbonate
CID 118343727
(2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473183
2-(1-adamantyl)propan-2-yl 2-methylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(1-ethylcyclohexyl) 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(1-methylcyclohexyl) 2-methylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylbutanoate
CID 160978298
2-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate
CID 67302728
(2-ethyl-2-adamantyl) 2-(fluoromethyl)-2-(trifluoromethyl)butanoate
CID 58761452

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate;(2-ethyl-2-adamantyl) 2-ethyl-3-hydroxy-2-methylbutanoate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate;(2-ethyl-2-adamantyl) 2-ethyl-3-hydroxy-2-methylbutanoate (CID 123222918) is 2-(1-adamantyl)propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate;(2-ethyl-2-adamantyl) 2-ethyl-3-hydroxy-2-methylbutanoate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate;(2-ethyl-2-adamantyl) 2-ethyl-3-hydroxy-2-methylbutanoate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate;(2-ethyl-2-adamantyl) 2-ethyl-3-hydroxy-2-methylbutanoate is CCC(C)(C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2)C(C)O.CCC(C)(C(=O)OC1(CC)C2CC3CC(C2)CC1C3)C(C)O.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate;(2-ethyl-2-adamantyl) 2-ethyl-3-hydroxy-2-methylbutanoate?
The InChIKey is NHWPRDFPDLXUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3.C19H32O3/c1-6-19(5,13(2)21)17(22)23-18(3,4)20-10-14-7-15(11-20)9-16(8-14)12-20;1-5-18(4,12(3)20)17(21)22-19(6-2)15-8-13-7-14(10-15)11-16(19)9-13/h13-16,21H,6-12H2,1-5H3;12-16,20H,5-11H2,1-4H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate;(2-ethyl-2-adamantyl) 2-ethyl-3-hydroxy-2-methylbutanoate?
2-(1-adamantyl)propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate;(2-ethyl-2-adamantyl) 2-ethyl-3-hydroxy-2-methylbutanoate has a molecular weight of 630.95 g/mol, XLogP of 8.25, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate;(2-ethyl-2-adamantyl) 2-ethyl-3-hydroxy-2-methylbutanoate is sourced from PubChem (CID 123222918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).