[4-[(5-methyl-2-adamantyl)oxy]-4-oxobutyl] 2,2-dimethylbutanoate

C21H34O4 — CID 59326379

IUPAC[4-[(5-methyl-2-adamantyl)oxy]-4-oxobutyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCC(=O)OC1C2CC3CC1CC(C)(C3)C2
InChIInChI=1S/C21H34O4/c1-5-20(2,3)19(23)24-8-6-7-17(22)25-18-15-9-14-10-16(18)13-21(4,11-14)12-15/h14-16,18H,5-13H2,1-4H3
InChIKeyZBKGOBQQUXVRMU-UHFFFAOYSA-N
MW350.50 g/mol
LogP4.50
Rot. Bonds7

About [4-[(5-methyl-2-adamantyl)oxy]-4-oxobutyl] 2,2-dimethylbutanoate

[4-[(5-methyl-2-adamantyl)oxy]-4-oxobutyl] 2,2-dimethylbutanoate (PubChem CID 59326379) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is [4-[(5-methyl-2-adamantyl)oxy]-4-oxobutyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-[(5-methyl-2-adamantyl)oxy]-4-oxobutyl] 2,2-dimethylbutanoate
PubChem CID59326379
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name[4-[(5-methyl-2-adamantyl)oxy]-4-oxobutyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCC(=O)OC1C2CC3CC1CC(C)(C3)C2
InChIInChI=1S/C21H34O4/c1-5-20(2,3)19(23)24-8-6-7-17(22)25-18-15-9-14-10-16(18)13-21(4,11-14)12-15/h14-16,18H,5-13H2,1-4H3
InChIKeyZBKGOBQQUXVRMU-UHFFFAOYSA-N
XLogP4.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 59326446
[2-(2-adamantyloxy)-2-oxoethyl] 2,2-dimethylbutanoate
CID 59289706
1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate
CID 158928757
[4-(2-adamantyloxy)-4-oxobutan-2-yl] 2,2-dimethylbutanoate;[4-(2-adamantyloxy)-4-oxobutyl] 2,2-dimethylbutanoate;[5-(2-adamantyloxy)-5-oxopentyl] 2,2-dimethylbutanoate;[1-(2-adamantyloxy)-1-oxopropan-2-yl] 2,2-dimethylbutanoate;[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-dimethylbutanoate
CID 91492059
4-oxopentyl 2,2-dimethylbutanoate
CID 167427927
[4-oxo-4-(2,3,3-trimethylbutan-2-yloxy)butyl] 2,2-dimethylbutanoate
CID 59819219
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 9-(2,2-dimethylbutanoyloxy)nonanoate
CID 58887153
(2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473183
[4-(6-methylsulfanylhexoxy)-4-oxobutyl] 2,2-dimethylbutanoate
CID 161217773
[6-[2-(2,2-dimethylbutanoyloxy)ethoxy]-6-oxohexyl] 6-hydroxyhexanoate
CID 165092850
(4-hydroxy-1-adamantyl)methyl 2,2-dimethylbutanoate
CID 59229073

Frequently Asked Questions

What is the IUPAC name of [4-[(5-methyl-2-adamantyl)oxy]-4-oxobutyl] 2,2-dimethylbutanoate?
The IUPAC name of [4-[(5-methyl-2-adamantyl)oxy]-4-oxobutyl] 2,2-dimethylbutanoate (CID 59326379) is [4-[(5-methyl-2-adamantyl)oxy]-4-oxobutyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-[(5-methyl-2-adamantyl)oxy]-4-oxobutyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-[(5-methyl-2-adamantyl)oxy]-4-oxobutyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCC(=O)OC1C2CC3CC1CC(C)(C3)C2.
What is the InChIKey of [4-[(5-methyl-2-adamantyl)oxy]-4-oxobutyl] 2,2-dimethylbutanoate?
The InChIKey is ZBKGOBQQUXVRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O4/c1-5-20(2,3)19(23)24-8-6-7-17(22)25-18-15-9-14-10-16(18)13-21(4,11-14)12-15/h14-16,18H,5-13H2,1-4H3.
What are the key properties of [4-[(5-methyl-2-adamantyl)oxy]-4-oxobutyl] 2,2-dimethylbutanoate?
[4-[(5-methyl-2-adamantyl)oxy]-4-oxobutyl] 2,2-dimethylbutanoate has a molecular weight of 350.50 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-methyl-2-adamantyl)oxy]-4-oxobutyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 59326379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).