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

C19H30O4 — CID 59326446

IUPAC[2-[(5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OC1C2CC3CC1CC(C)(C3)C2
InChIInChI=1S/C19H30O4/c1-5-18(2,3)17(21)22-11-15(20)23-16-13-6-12-7-14(16)10-19(4,8-12)9-13/h12-14,16H,5-11H2,1-4H3
InChIKeyDXVDBTQYYNBAEL-UHFFFAOYSA-N
MW322.45 g/mol
LogP3.72
Rot. Bonds5

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

[2-[(5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate (PubChem CID 59326446) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is [2-[(5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-[(5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
PubChem CID59326446
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name[2-[(5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OC1C2CC3CC1CC(C)(C3)C2
InChIInChI=1S/C19H30O4/c1-5-18(2,3)17(21)22-11-15(20)23-16-13-6-12-7-14(16)10-19(4,8-12)9-13/h12-14,16H,5-11H2,1-4H3
InChIKeyDXVDBTQYYNBAEL-UHFFFAOYSA-N
XLogP3.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.72
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-[(5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-[(5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate (CID 59326446) is [2-[(5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-[(5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-[(5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(=O)OC1C2CC3CC1CC(C)(C3)C2.
What is the InChIKey of [2-[(5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate?
The InChIKey is DXVDBTQYYNBAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-5-18(2,3)17(21)22-11-15(20)23-16-13-6-12-7-14(16)10-19(4,8-12)9-13/h12-14,16H,5-11H2,1-4H3.
What are the key properties of [2-[(5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate?
[2-[(5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate has a molecular weight of 322.45 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 59326446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).