(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate

C20H30O3 — CID 59854404

IUPAC(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC4C1CC1CC2C(C3)C4(O)C1
InChIInChI=1S/C20H30O3/c1-4-18(2,3)17(21)23-20-10-12-5-13-15(20)7-11-8-16(20)14(6-12)19(13,22)9-11/h11-16,22H,4-10H2,1-3H3
InChIKeyWBKSNMNWEKDBIJ-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.54
Rot. Bonds3

About (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) 2,2-dimethylbutanoate (PubChem CID 59854404) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate
PubChem CID59854404
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC4C1CC1CC2C(C3)C4(O)C1
InChIInChI=1S/C20H30O3/c1-4-18(2,3)17(21)23-20-10-12-5-13-15(20)7-11-8-16(20)14(6-12)19(13,22)9-11/h11-16,22H,4-10H2,1-3H3
InChIKeyWBKSNMNWEKDBIJ-UHFFFAOYSA-N
XLogP3.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6-hydroxy-11-hexacyclo[7.4.1.14,12.01,7.02,11.06,13]pentadecanyl) 2,2-dimethylbutanoate
CID 58855527
(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
bicyclo[2.2.1]heptane-2-carbonitrile;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(9-hydroxy-4-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;(9-hydroxy-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate;methyl 2-(hydroxymethyl)-2-methylbutanoate
CID 160889146
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
(2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473183
bis(bicyclo[2.2.1]heptane-2-carbonitrile);(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;(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate;(9-hydroxy-4-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;(9-hydroxy-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2-methylbutanoate;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate
CID 162166561
1-adamantyl 2,2-dimethylbutaneperoxoate
CID 88588849
1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate
CID 158928757
(2-methyl-2-bicyclo[6.1.0]nonanyl) 2,2-dimethylbutanoate
CID 159689177
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
CID 58776795
[1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-dimethylbutanoate;(1-cyclohexylcyclohexyl) 2,2-dimethylbutanoate;(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-cyclopentylcyclohexyl) 2,2-dimethylbutanoate
CID 162255699

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate?
The IUPAC name of (6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate (CID 59854404) is (6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate?
The canonical SMILES for (6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC12CC3CC4C1CC1CC2C(C3)C4(O)C1.
What is the InChIKey of (6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate?
The InChIKey is WBKSNMNWEKDBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-4-18(2,3)17(21)23-20-10-12-5-13-15(20)7-11-8-16(20)14(6-12)19(13,22)9-11/h11-16,22H,4-10H2,1-3H3.
What are the key properties of (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) 2,2-dimethylbutanoate has a molecular weight of 318.46 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-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 59854404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).