(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate

C17H30O3 — CID 144690921

IUPAC(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC(C)CC(CC(C)(O)C1)C2
InChIInChI=1S/C17H30O3/c1-6-15(3,4)14(18)20-17-8-12(2)7-13(10-17)9-16(5,19)11-17/h12-13,19H,6-11H2,1-5H3
InChIKeyXIIBFKVBEPLZBM-UHFFFAOYSA-N
MW282.42 g/mol
LogP3.69
Rot. Bonds3

About (3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate

(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate (PubChem CID 144690921) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is (3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate
PubChem CID144690921
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC(C)CC(CC(C)(O)C1)C2
InChIInChI=1S/C17H30O3/c1-6-15(3,4)14(18)20-17-8-12(2)7-13(10-17)9-16(5,19)11-17/h12-13,19H,6-11H2,1-5H3
InChIKeyXIIBFKVBEPLZBM-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate with MolForge

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Related Compounds

1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate
CID 67967638
[3-(2-methylbutan-2-yloxymethyl)-1-adamantyl] 2,2-dimethylbutanoate
CID 70370799
[3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 67967639
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 157306554
[3-(2,3,3-trimethylbutan-2-yloxycarbonylamino)-1-adamantyl] 2,2-dimethylbutanoate
CID 159284713
(3-hydroxy-1-adamantyl) 2-methyl-2-(methylamino)butanoate
CID 130207603
(3-hydroxy-1-adamantyl)oxycarbonyloxymethyl 2,2-dimethylbutanoate
CID 159848662
[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl] 2,2-dimethylbutanoate
CID 71176494
[3-hydroxy-5-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 58031130
1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate
CID 158928757

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate?
The IUPAC name of (3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate (CID 144690921) is (3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate?
The canonical SMILES for (3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC12CC(C)CC(CC(C)(O)C1)C2.
What is the InChIKey of (3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate?
The InChIKey is XIIBFKVBEPLZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-6-15(3,4)14(18)20-17-8-12(2)7-13(10-17)9-16(5,19)11-17/h12-13,19H,6-11H2,1-5H3.
What are the key properties of (3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate?
(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate has a molecular weight of 282.42 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 144690921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).