[2-[2-(1-adamantyl)propan-2-yloxy]-2-hydroxyethyl] 2,2-dimethylbutanoate

C21H36O4 — CID 59503074

IUPAC[2-[2-(1-adamantyl)propan-2-yloxy]-2-hydroxyethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(O)OC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H36O4/c1-6-19(2,3)18(23)24-13-17(22)25-20(4,5)21-10-14-7-15(11-21)9-16(8-14)12-21/h14-17,22H,6-13H2,1-5H3
InChIKeyYYYCACKLBAFBAN-UHFFFAOYSA-N
MW352.52 g/mol
LogP4.30
Rot. Bonds7

About [2-[2-(1-adamantyl)propan-2-yloxy]-2-hydroxyethyl] 2,2-dimethylbutanoate

[2-[2-(1-adamantyl)propan-2-yloxy]-2-hydroxyethyl] 2,2-dimethylbutanoate (PubChem CID 59503074) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is [2-[2-(1-adamantyl)propan-2-yloxy]-2-hydroxyethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-[2-(1-adamantyl)propan-2-yloxy]-2-hydroxyethyl] 2,2-dimethylbutanoate
PubChem CID59503074
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name[2-[2-(1-adamantyl)propan-2-yloxy]-2-hydroxyethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(O)OC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H36O4/c1-6-19(2,3)18(23)24-13-17(22)25-20(4,5)21-10-14-7-15(11-21)9-16(8-14)12-21/h14-17,22H,6-13H2,1-5H3
InChIKeyYYYCACKLBAFBAN-UHFFFAOYSA-N
XLogP4.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[2-(1-adamantyl)propan-2-yloxy]-2,2-dimethylbutan-1-ol
CID 71030049
2-(1-adamantyl)pentan-2-yl 2,2-dimethylbutanoate
CID 59657146
2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
CID 123217123
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
2-(1-adamantyl)propan-2-yl 2-methylbutanoate
CID 22964827
1-adamantylmethoxymethyl 2,2-dimethylbutanoate;ethane
CID 91584350
1-adamantyl 2,2-dimethylbutaneperoxoate
CID 88588849
2-(3-carbamoyl-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
CID 58291387
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 2,2-dimethylbutanoate
CID 158269161
1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate
CID 158928757
1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
CID 59805445
1-O-(1-adamantyl) 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2-difluoropropanedioate
CID 67476826

Frequently Asked Questions

What is the IUPAC name of [2-[2-(1-adamantyl)propan-2-yloxy]-2-hydroxyethyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-[2-(1-adamantyl)propan-2-yloxy]-2-hydroxyethyl] 2,2-dimethylbutanoate (CID 59503074) is [2-[2-(1-adamantyl)propan-2-yloxy]-2-hydroxyethyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-[2-(1-adamantyl)propan-2-yloxy]-2-hydroxyethyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-[2-(1-adamantyl)propan-2-yloxy]-2-hydroxyethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[2-(1-adamantyl)propan-2-yloxy]-2-hydroxyethyl] 2,2-dimethylbutanoate?
The InChIKey is YYYCACKLBAFBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-6-19(2,3)18(23)24-13-17(22)25-20(4,5)21-10-14-7-15(11-21)9-16(8-14)12-21/h14-17,22H,6-13H2,1-5H3.
What are the key properties of [2-[2-(1-adamantyl)propan-2-yloxy]-2-hydroxyethyl] 2,2-dimethylbutanoate?
[2-[2-(1-adamantyl)propan-2-yloxy]-2-hydroxyethyl] 2,2-dimethylbutanoate has a molecular weight of 352.52 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1-adamantyl)propan-2-yloxy]-2-hydroxyethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 59503074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).