ethane;[1-[(2-methyl-2-adamantyl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate

C22H38O4 — CID 91267656

IUPACethane;[1-[(2-methyl-2-adamantyl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate
SMILESCC.CCC(C)(C)C(=O)OC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H32O4.C2H6/c1-6-19(3,4)18(22)23-12(2)17(21)24-20(5)15-8-13-7-14(10-15)11-16(20)9-13;1-2/h12-16H,6-11H2,1-5H3;1-2H3
InChIKeyLXSAKCGCYOXOIK-UHFFFAOYSA-N
MW366.54 g/mol
LogP5.14
Rot. Bonds5

About ethane;[1-[(2-methyl-2-adamantyl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate

ethane;[1-[(2-methyl-2-adamantyl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate (PubChem CID 91267656) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is ethane;[1-[(2-methyl-2-adamantyl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Nameethane;[1-[(2-methyl-2-adamantyl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate
PubChem CID91267656
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Nameethane;[1-[(2-methyl-2-adamantyl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate
SMILESCC.CCC(C)(C)C(=O)OC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H32O4.C2H6/c1-6-19(3,4)18(22)23-12(2)17(21)24-20(5)15-8-13-7-14(10-15)11-16(20)9-13;1-2/h12-16H,6-11H2,1-5H3;1-2H3
InChIKeyLXSAKCGCYOXOIK-UHFFFAOYSA-N
XLogP5.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethane;[1-[(2-methyl-2-adamantyl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

[1-[(2-Butyl-2-adamantyl)oxy]-2-methyl-1-oxopropan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 57752209
[3-[2-[(2-Methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]methyl 2,2-difluoropropanoate
CID 58114696
[2-Oxo-2-[(2-propyl-2-adamantyl)oxy]ethyl] 2,2-difluoroacetate
CID 58225755
[2-[(2-Ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate
CID 58225790
[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-[(2-Ethyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate
CID 58225925
[2-[(2-Methyl-2-adamantyl)oxy]-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate
CID 58225930
[2-[(2-Butyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoroacetate
CID 58225931
[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

Frequently Asked Questions

What is the IUPAC name of ethane;[1-[(2-methyl-2-adamantyl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of ethane;[1-[(2-methyl-2-adamantyl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate (CID 91267656) is ethane;[1-[(2-methyl-2-adamantyl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for ethane;[1-[(2-methyl-2-adamantyl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for ethane;[1-[(2-methyl-2-adamantyl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate is CC.CCC(C)(C)C(=O)OC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of ethane;[1-[(2-methyl-2-adamantyl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is LXSAKCGCYOXOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4.C2H6/c1-6-19(3,4)18(22)23-12(2)17(21)24-20(5)15-8-13-7-14(10-15)11-16(20)9-13;1-2/h12-16H,6-11H2,1-5H3;1-2H3.
What are the key properties of ethane;[1-[(2-methyl-2-adamantyl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate?
ethane;[1-[(2-methyl-2-adamantyl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 366.54 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[1-[(2-methyl-2-adamantyl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 91267656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).