[1-(2-adamantyloxy)-2-methylpropyl] 2,2-dimethylbutanoate

C20H34O3 — CID 59349981

IUPAC[1-(2-adamantyloxy)-2-methylpropyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(OC1C2CC3CC(C2)CC1C3)C(C)C
InChIInChI=1S/C20H34O3/c1-6-20(4,5)19(21)23-18(12(2)3)22-17-15-8-13-7-14(10-15)11-16(17)9-13/h12-18H,6-11H2,1-5H3
InChIKeyXIQHRVNGWPILKI-UHFFFAOYSA-N
MW322.49 g/mol
LogP4.79
Rot. Bonds6

About [1-(2-adamantyloxy)-2-methylpropyl] 2,2-dimethylbutanoate

[1-(2-adamantyloxy)-2-methylpropyl] 2,2-dimethylbutanoate (PubChem CID 59349981) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is [1-(2-adamantyloxy)-2-methylpropyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1-(2-adamantyloxy)-2-methylpropyl] 2,2-dimethylbutanoate
PubChem CID59349981
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name[1-(2-adamantyloxy)-2-methylpropyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(OC1C2CC3CC(C2)CC1C3)C(C)C
InChIInChI=1S/C20H34O3/c1-6-20(4,5)19(21)23-18(12(2)3)22-17-15-8-13-7-14(10-15)11-16(17)9-13/h12-18H,6-11H2,1-5H3
InChIKeyXIQHRVNGWPILKI-UHFFFAOYSA-N
XLogP4.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 91016179
(1-ethoxy-2-methylpropyl) 2,2-dimethylbutanoate
CID 20767513
[2-(2-adamantyloxy)-2-oxoethyl] 2,2-dimethylbutanoate
CID 59289706
1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
CID 59805445
1-(2-adamantyloxy)ethyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;methyl 2,2-dimethylbutanoate
CID 90978913
[1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate
CID 118200316
2-(2-adamantyloxymethoxy)ethyl 2,2-dimethylbutanoate
CID 59197515
1-(3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-dimethylbutanoate
CID 22082296
ethane;[1-[(2-methyl-2-adamantyl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 91267656
methane;1-(oxiran-2-yl)ethyl 2,2-dimethylbutanoate
CID 158040827
[(1S)-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl] 2,2-dimethylbutanoate
CID 129082604
1-(2-adamantyloxy)ethyl 2,2-dimethylbutanoate;1-(2-bicyclo[2.2.1]heptanyloxy)ethyl 2,2-dimethylbutanoate;methane;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;1-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyloxy)ethyl 2,2-dimethylbutanoate
CID 162238096

Frequently Asked Questions

What is the IUPAC name of [1-(2-adamantyloxy)-2-methylpropyl] 2,2-dimethylbutanoate?
The IUPAC name of [1-(2-adamantyloxy)-2-methylpropyl] 2,2-dimethylbutanoate (CID 59349981) is [1-(2-adamantyloxy)-2-methylpropyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [1-(2-adamantyloxy)-2-methylpropyl] 2,2-dimethylbutanoate?
The canonical SMILES for [1-(2-adamantyloxy)-2-methylpropyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(OC1C2CC3CC(C2)CC1C3)C(C)C.
What is the InChIKey of [1-(2-adamantyloxy)-2-methylpropyl] 2,2-dimethylbutanoate?
The InChIKey is XIQHRVNGWPILKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-6-20(4,5)19(21)23-18(12(2)3)22-17-15-8-13-7-14(10-15)11-16(17)9-13/h12-18H,6-11H2,1-5H3.
What are the key properties of [1-(2-adamantyloxy)-2-methylpropyl] 2,2-dimethylbutanoate?
[1-(2-adamantyloxy)-2-methylpropyl] 2,2-dimethylbutanoate has a molecular weight of 322.49 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-adamantyloxy)-2-methylpropyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 59349981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).