[2-(2-adamantyloxy)-2-oxoethyl] 2,2-dimethylbutanoate

C18H28O4 — CID 59289706

IUPAC[2-(2-adamantyloxy)-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H28O4/c1-4-18(2,3)17(20)21-10-15(19)22-16-13-6-11-5-12(8-13)9-14(16)7-11/h11-14,16H,4-10H2,1-3H3
InChIKeyNCOGAWHZUZYDGM-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.33
Rot. Bonds5

About [2-(2-adamantyloxy)-2-oxoethyl] 2,2-dimethylbutanoate

[2-(2-adamantyloxy)-2-oxoethyl] 2,2-dimethylbutanoate (PubChem CID 59289706) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is [2-(2-adamantyloxy)-2-oxoethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-(2-adamantyloxy)-2-oxoethyl] 2,2-dimethylbutanoate
PubChem CID59289706
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name[2-(2-adamantyloxy)-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H28O4/c1-4-18(2,3)17(20)21-10-15(19)22-16-13-6-11-5-12(8-13)9-14(16)7-11/h11-14,16H,4-10H2,1-3H3
InChIKeyNCOGAWHZUZYDGM-UHFFFAOYSA-N
XLogP3.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2-Methyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoropropanoate
CID 58225797
[2-[(2-Ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoropropanoate
CID 58225830
[2-(1-Adamantylmethoxy)-2-oxoethyl] 2-fluoropropanoate
CID 58225861
[2-(1-Adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate
CID 58225928
[2-[(2-Butyl-2-adamantyl)oxy]-2-oxoethyl] 2-fluoro-2-methylpropanoate
CID 58364176
[2-[(2-Methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 58887117
[2-[(2-Ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 58887133
[2-Oxo-2-[(2-propyl-2-adamantyl)oxy]ethyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 58887230
[2-(1-Adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 59602305
[2-(2-Adamantyloxy)-2-oxoethyl] 2,2-difluoropropanoate
CID 59602309
[2-(1-Adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylpropanoate
CID 59602313
[2-(1-Adamantylmethoxy)-2-oxoethyl] 2,2-difluoropropanoate
CID 59602418

Frequently Asked Questions

What is the IUPAC name of [2-(2-adamantyloxy)-2-oxoethyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-(2-adamantyloxy)-2-oxoethyl] 2,2-dimethylbutanoate (CID 59289706) is [2-(2-adamantyloxy)-2-oxoethyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-(2-adamantyloxy)-2-oxoethyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-(2-adamantyloxy)-2-oxoethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(=O)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-(2-adamantyloxy)-2-oxoethyl] 2,2-dimethylbutanoate?
The InChIKey is NCOGAWHZUZYDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-4-18(2,3)17(20)21-10-15(19)22-16-13-6-11-5-12(8-13)9-14(16)7-11/h11-14,16H,4-10H2,1-3H3.
What are the key properties of [2-(2-adamantyloxy)-2-oxoethyl] 2,2-dimethylbutanoate?
[2-(2-adamantyloxy)-2-oxoethyl] 2,2-dimethylbutanoate has a molecular weight of 308.42 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-adamantyloxy)-2-oxoethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 59289706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).