2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate

C47H86O10 — CID 158916916

IUPAC2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate
SMILESC.C.C.C.CCC(C)(C)C(=O)OCCOCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCCOCC(=O)OC1(CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H36O5.C21H34O5.4CH4/c1-5-21(3,4)20(24)26-8-7-25-14-19(23)27-22(6-2)17-10-15-9-16(12-17)13-18(22)11-15;1-5-20(2,3)19(23)25-7-6-24-13-18(22)26-21(4)16-9-14-8-15(11-16)12-17(21)10-14;;;;/h15-18H,5-14H2,1-4H3;14-17H,5-13H2,1-4H3;4*1H4
InChIKeyJHIMMBXKCKSUPB-UHFFFAOYSA-N
MW811.19 g/mol
LogP10.42
Rot. Bonds17

About 2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate

2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate (PubChem CID 158916916) has the molecular formula C47H86O10 and a molecular weight of 811.19 g/mol. Its IUPAC name is 2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate
PubChem CID158916916
Molecular FormulaC47H86O10
Molecular Weight811.19 g/mol
Exact Mass810.62
IUPAC Name2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate
SMILESC.C.C.C.CCC(C)(C)C(=O)OCCOCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCCOCC(=O)OC1(CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H36O5.C21H34O5.4CH4/c1-5-21(3,4)20(24)26-8-7-25-14-19(23)27-22(6-2)17-10-15-9-16(12-17)13-18(22)11-15;1-5-20(2,3)19(23)25-7-6-24-13-18(22)26-21(4)16-9-14-8-15(11-16)12-17(21)10-14;;;;/h15-18H,5-14H2,1-4H3;14-17H,5-13H2,1-4H3;4*1H4
InChIKeyJHIMMBXKCKSUPB-UHFFFAOYSA-N
XLogP10.42
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.19
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl propanoate
CID 67474153
(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 91114231
bis[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 58520271
hafnium;helium;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-methylprop-2-enoate
CID 162080101
[2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2-(1-hydroxy-2,2-dimethylbutoxy)acetate
CID 162096528
1,1-difluoro-2-[2-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]ethoxy]-2-oxoethanesulfonic acid
CID 89037170
[2-[2-[(2-methyl-2-tricyclo[3.3.1.03,7]nonanyl)oxy]-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 163587731
ethane;[1-[(2-methyl-2-adamantyl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 91267656
[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-methylcyclopentyl) 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 157406106
1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 20710374
1,3-dithian-2-ylmethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 161002860
(2-methyl-2-adamantyl) 2-(2-chloro-2-oxoethoxy)acetate
CID 58105957

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate (CID 158916916) is 2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate is C.C.C.C.CCC(C)(C)C(=O)OCCOCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCCOCC(=O)OC1(CC)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate?
The InChIKey is JHIMMBXKCKSUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O5.C21H34O5.4CH4/c1-5-21(3,4)20(24)26-8-7-25-14-19(23)27-22(6-2)17-10-15-9-16(12-17)13-18(22)11-15;1-5-20(2,3)19(23)25-7-6-24-13-18(22)26-21(4)16-9-14-8-15(11-16)12-17(21)10-14;;;;/h15-18H,5-14H2,1-4H3;14-17H,5-13H2,1-4H3;4*1H4.
What are the key properties of 2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate?
2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate has a molecular weight of 811.19 g/mol, XLogP of 10.42, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 158916916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).