1-adamantyl 2,2-dimethylbutanoate;methanol

C17H30O3 — CID 90799971

IUPAC1-adamantyl 2,2-dimethylbutanoate;methanol
SMILESCCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1)C2.CO
InChIInChI=1S/C16H26O2.CH4O/c1-4-15(2,3)14(17)18-16-8-11-5-12(9-16)7-13(6-11)10-16;1-2/h11-13H,4-10H2,1-3H3;2H,1H3
InChIKeyHGUVIFSSPLEGMR-UHFFFAOYSA-N
MW282.42 g/mol
LogP3.54
Rot. Bonds3

About 1-adamantyl 2,2-dimethylbutanoate;methanol

1-adamantyl 2,2-dimethylbutanoate;methanol (PubChem CID 90799971) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 1-adamantyl 2,2-dimethylbutanoate;methanol.

Molecular Properties

Compound Name1-adamantyl 2,2-dimethylbutanoate;methanol
PubChem CID90799971
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name1-adamantyl 2,2-dimethylbutanoate;methanol
SMILESCCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1)C2.CO
InChIInChI=1S/C16H26O2.CH4O/c1-4-15(2,3)14(17)18-16-8-11-5-12(9-16)7-13(6-11)10-16;1-2/h11-13H,4-10H2,1-3H3;2H,1H3
InChIKeyHGUVIFSSPLEGMR-UHFFFAOYSA-N
XLogP3.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate
CID 158928757
1-adamantyl 2,2-dimethylbutaneperoxoate
CID 88588849
1-O-(1-adamantyl) 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2-difluoropropanedioate
CID 67476826
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl] 2,2-dimethylbutanoate
CID 71176494
[3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 67967639
1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid
CID 121382069
[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate
CID 67967638
[3-(2-methylbutan-2-yloxymethyl)-1-adamantyl] 2,2-dimethylbutanoate
CID 70370799
(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate
CID 144690921
4-O-(1-adamantyl) 1-O-methyl 2-ethyl-2-methylbutanedioate
CID 54131169
[3-(2,3,3-trimethylbutan-2-yloxycarbonylamino)-1-adamantyl] 2,2-dimethylbutanoate
CID 159284713

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 2,2-dimethylbutanoate;methanol?
The IUPAC name of 1-adamantyl 2,2-dimethylbutanoate;methanol (CID 90799971) is 1-adamantyl 2,2-dimethylbutanoate;methanol.
What is the SMILES notation for 1-adamantyl 2,2-dimethylbutanoate;methanol?
The canonical SMILES for 1-adamantyl 2,2-dimethylbutanoate;methanol is CCC(C)(C)C(=O)OC12CC3CC(CC(C3)C1)C2.CO.
What is the InChIKey of 1-adamantyl 2,2-dimethylbutanoate;methanol?
The InChIKey is HGUVIFSSPLEGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2.CH4O/c1-4-15(2,3)14(17)18-16-8-11-5-12(9-16)7-13(6-11)10-16;1-2/h11-13H,4-10H2,1-3H3;2H,1H3.
What are the key properties of 1-adamantyl 2,2-dimethylbutanoate;methanol?
1-adamantyl 2,2-dimethylbutanoate;methanol has a molecular weight of 282.42 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 2,2-dimethylbutanoate;methanol is sourced from PubChem (CID 90799971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).