(2-hexyl-2-adamantyl) 2-(4-butan-2-ylphenoxy)acetate

C28H42O3 — CID 59267017

IUPAC(2-hexyl-2-adamantyl) 2-(4-butan-2-ylphenoxy)acetate
SMILESCCCCCCC1(OC(=O)COc2ccc(C(C)CC)cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C28H42O3/c1-4-6-7-8-13-28(24-15-21-14-22(17-24)18-25(28)16-21)31-27(29)19-30-26-11-9-23(10-12-26)20(3)5-2/h9-12,20-22,24-25H,4-8,13-19H2,1-3H3
InChIKeyQGEMTBGEMOGNHN-UHFFFAOYSA-N
MW426.64 g/mol
LogP7.29
Rot. Bonds11

About (2-hexyl-2-adamantyl) 2-(4-butan-2-ylphenoxy)acetate

(2-hexyl-2-adamantyl) 2-(4-butan-2-ylphenoxy)acetate (PubChem CID 59267017) has the molecular formula C28H42O3 and a molecular weight of 426.64 g/mol. Its IUPAC name is (2-hexyl-2-adamantyl) 2-(4-butan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name(2-hexyl-2-adamantyl) 2-(4-butan-2-ylphenoxy)acetate
PubChem CID59267017
Molecular FormulaC28H42O3
Molecular Weight426.64 g/mol
Exact Mass426.31
IUPAC Name(2-hexyl-2-adamantyl) 2-(4-butan-2-ylphenoxy)acetate
SMILESCCCCCCC1(OC(=O)COc2ccc(C(C)CC)cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C28H42O3/c1-4-6-7-8-13-28(24-15-21-14-22(17-24)18-25(28)16-21)31-27(29)19-30-26-11-9-23(10-12-26)20(3)5-2/h9-12,20-22,24-25H,4-8,13-19H2,1-3H3
InChIKeyQGEMTBGEMOGNHN-UHFFFAOYSA-N
XLogP7.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.64
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(2,2-dimethylpropyl)-5-methyl-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate;ethane;methane;bis([5-methyl-2-(3-methylbutyl)-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate)
CID 159489734
2-adamantyl 2-(4-butan-2-ylphenoxy)acetate;(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate
CID 159452852
4-butan-2-ylphenol;(1-ethylcyclopentyl) 2-(4-butan-2-ylphenoxy)acetate
CID 144690786
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(4-butan-2-ylphenoxy)acetate
CID 71175045
1-(4-butan-2-ylphenoxy)propan-2-one
CID 59101826
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
2-(4-butan-2-ylphenoxy)-N-(4-heptoxyphenyl)acetamide
CID 4959333
[4-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium
CID 59602482
(4-butan-2-ylphenyl) adamantane-1-carboxylate
CID 89342175
2-[4-[(2R)-butan-2-yl]phenoxy]-N-(4-butoxyphenyl)acetamide
CID 9319776
(4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate
CID 5118390
4-butan-2-ylphenol;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 91274644

Frequently Asked Questions

What is the IUPAC name of (2-hexyl-2-adamantyl) 2-(4-butan-2-ylphenoxy)acetate?
The IUPAC name of (2-hexyl-2-adamantyl) 2-(4-butan-2-ylphenoxy)acetate (CID 59267017) is (2-hexyl-2-adamantyl) 2-(4-butan-2-ylphenoxy)acetate.
What is the SMILES notation for (2-hexyl-2-adamantyl) 2-(4-butan-2-ylphenoxy)acetate?
The canonical SMILES for (2-hexyl-2-adamantyl) 2-(4-butan-2-ylphenoxy)acetate is CCCCCCC1(OC(=O)COc2ccc(C(C)CC)cc2)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-hexyl-2-adamantyl) 2-(4-butan-2-ylphenoxy)acetate?
The InChIKey is QGEMTBGEMOGNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O3/c1-4-6-7-8-13-28(24-15-21-14-22(17-24)18-25(28)16-21)31-27(29)19-30-26-11-9-23(10-12-26)20(3)5-2/h9-12,20-22,24-25H,4-8,13-19H2,1-3H3.
What are the key properties of (2-hexyl-2-adamantyl) 2-(4-butan-2-ylphenoxy)acetate?
(2-hexyl-2-adamantyl) 2-(4-butan-2-ylphenoxy)acetate has a molecular weight of 426.64 g/mol, XLogP of 7.29, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hexyl-2-adamantyl) 2-(4-butan-2-ylphenoxy)acetate is sourced from PubChem (CID 59267017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).