(6-hydroxy-11-hexacyclo[7.4.1.14,12.01,7.02,11.06,13]pentadecanyl) 2,2-dimethylbutanoate

C21H30O3 — CID 58855527

IUPAC(6-hydroxy-11-hexacyclo[7.4.1.14,12.01,7.02,11.06,13]pentadecanyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC4C5(O)CC6CC1C5C4(C3)C2C6
InChIInChI=1S/C21H30O3/c1-4-18(2,3)17(22)24-21-10-12-7-14-19(8-12)15(21)6-11-5-13(21)16(19)20(14,23)9-11/h11-16,23H,4-10H2,1-3H3
InChIKeyKJGJHIXMUGXRHC-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.54
Rot. Bonds3

About (6-hydroxy-11-hexacyclo[7.4.1.14,12.01,7.02,11.06,13]pentadecanyl) 2,2-dimethylbutanoate

(6-hydroxy-11-hexacyclo[7.4.1.14,12.01,7.02,11.06,13]pentadecanyl) 2,2-dimethylbutanoate (PubChem CID 58855527) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (6-hydroxy-11-hexacyclo[7.4.1.14,12.01,7.02,11.06,13]pentadecanyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(6-hydroxy-11-hexacyclo[7.4.1.14,12.01,7.02,11.06,13]pentadecanyl) 2,2-dimethylbutanoate
PubChem CID58855527
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(6-hydroxy-11-hexacyclo[7.4.1.14,12.01,7.02,11.06,13]pentadecanyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC4C5(O)CC6CC1C5C4(C3)C2C6
InChIInChI=1S/C21H30O3/c1-4-18(2,3)17(22)24-21-10-12-7-14-19(8-12)15(21)6-11-5-13(21)16(19)20(14,23)9-11/h11-16,23H,4-10H2,1-3H3
InChIKeyKJGJHIXMUGXRHC-UHFFFAOYSA-N
XLogP3.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6-hydroxy-11-hexacyclo[7.4.1.14,12.01,7.02,11.06,13]pentadecanyl) 2,2-dimethylbutanoate with MolForge

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Related Compounds

(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate
CID 59854404
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate
CID 159019710
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate
CID 144690921
[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-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
(2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473183
1-adamantyl 2,2-dimethylbutaneperoxoate
CID 88588849
1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate
CID 158928757
(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;methane
CID 162048791
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
CID 58776795

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-11-hexacyclo[7.4.1.14,12.01,7.02,11.06,13]pentadecanyl) 2,2-dimethylbutanoate?
The IUPAC name of (6-hydroxy-11-hexacyclo[7.4.1.14,12.01,7.02,11.06,13]pentadecanyl) 2,2-dimethylbutanoate (CID 58855527) is (6-hydroxy-11-hexacyclo[7.4.1.14,12.01,7.02,11.06,13]pentadecanyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (6-hydroxy-11-hexacyclo[7.4.1.14,12.01,7.02,11.06,13]pentadecanyl) 2,2-dimethylbutanoate?
The canonical SMILES for (6-hydroxy-11-hexacyclo[7.4.1.14,12.01,7.02,11.06,13]pentadecanyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC12CC3CC4C5(O)CC6CC1C5C4(C3)C2C6.
What is the InChIKey of (6-hydroxy-11-hexacyclo[7.4.1.14,12.01,7.02,11.06,13]pentadecanyl) 2,2-dimethylbutanoate?
The InChIKey is KJGJHIXMUGXRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-4-18(2,3)17(22)24-21-10-12-7-14-19(8-12)15(21)6-11-5-13(21)16(19)20(14,23)9-11/h11-16,23H,4-10H2,1-3H3.
What are the key properties of (6-hydroxy-11-hexacyclo[7.4.1.14,12.01,7.02,11.06,13]pentadecanyl) 2,2-dimethylbutanoate?
(6-hydroxy-11-hexacyclo[7.4.1.14,12.01,7.02,11.06,13]pentadecanyl) 2,2-dimethylbutanoate has a molecular weight of 330.47 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 (6-hydroxy-11-hexacyclo[7.4.1.14,12.01,7.02,11.06,13]pentadecanyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 58855527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).