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

C93H141NO15 — CID 160889146

IUPACbicyclo[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
SMILESCCC(C)(C)C(=O)OC12CC3C4CC5(O)CC3C(C1)C(C5)C4C2.CCC(C)(C)C(=O)OC12CC3CC4C1CC1CC2C(C3)C4(O)C1.CCC(C)(CO)C(=O)OC.CCC(C)C(=O)OC12CC3C4CC5(O)CC3C(C1)C(C5)C4C2.CCC(C)C(=O)OC12CC3CC4C1CC1CC2C(C3)C4(O)C1.N#CC1CC2CCC1C2
InChIInChI=1S/2C20H30O3.2C19H28O3.C8H11N.C7H14O3/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;1-4-18(2,3)17(21)23-20-8-14-11-5-19(22)6-12(14)16(10-20)13(7-19)15(11)9-20;1-3-10(2)17(20)22-19-9-12-4-13-15(19)6-11-7-16(19)14(5-12)18(13,21)8-11;1-3-10(2)17(20)22-19-7-14-11-4-18(21)5-12(14)16(9-19)13(6-18)15(11)8-19;9-5-8-4-6-1-2-7(8)3-6;1-4-7(2,5-8)6(9)10-3/h2*11-16,22H,4-10H2,1-3H3;2*10-16,21H,3-9H2,1-2H3;6-8H,1-4H2;8H,4-5H2,1-3H3
InChIKeySOAMRHMMEPFFNW-UHFFFAOYSA-N
MW1513.14 g/mol
LogP15.90
Rot. Bonds15

About 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

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 (PubChem CID 160889146) has the molecular formula C93H141NO15 and a molecular weight of 1513.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebicyclo[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
PubChem CID160889146
Molecular FormulaC93H141NO15
Molecular Weight1513.14 g/mol
Exact Mass1512.03
IUPAC Namebicyclo[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
SMILESCCC(C)(C)C(=O)OC12CC3C4CC5(O)CC3C(C1)C(C5)C4C2.CCC(C)(C)C(=O)OC12CC3CC4C1CC1CC2C(C3)C4(O)C1.CCC(C)(CO)C(=O)OC.CCC(C)C(=O)OC12CC3C4CC5(O)CC3C(C1)C(C5)C4C2.CCC(C)C(=O)OC12CC3CC4C1CC1CC2C(C3)C4(O)C1.N#CC1CC2CCC1C2
InChIInChI=1S/2C20H30O3.2C19H28O3.C8H11N.C7H14O3/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;1-4-18(2,3)17(21)23-20-8-14-11-5-19(22)6-12(14)16(10-20)13(7-19)15(11)9-20;1-3-10(2)17(20)22-19-9-12-4-13-15(19)6-11-7-16(19)14(5-12)18(13,21)8-11;1-3-10(2)17(20)22-19-7-14-11-4-18(21)5-12(14)16(9-19)13(6-18)15(11)8-19;9-5-8-4-6-1-2-7(8)3-6;1-4-7(2,5-8)6(9)10-3/h2*11-16,22H,4-10H2,1-3H3;2*10-16,21H,3-9H2,1-2H3;6-8H,1-4H2;8H,4-5H2,1-3H3
InChIKeySOAMRHMMEPFFNW-UHFFFAOYSA-N
XLogP15.90
TPSA256.44 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001513.14
LogP ≤ 515.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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
(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate
CID 59854404
(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
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
bis(2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-ol);2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate
CID 157372663
bicyclo[2.2.1]heptane-2-carbonitrile;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;(2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-yl) 2,2-dimethylbutanoate
CID 158757721
[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2-methylbutanoate
CID 21131318
bicyclo[2.2.1]heptane-2-carbonitrile;(3-isocyano-1-adamantyl) 2,2-dimethylbutanoate;(2-isocyanocyclohexyl) 2,2-dimethylbutanoate;[2-(isocyanomethyl)-2-adamantyl] 2,2-dimethylbutanoate;[1-(isocyanomethyl)cyclohexyl] 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 159134664
(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylhexanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylpentanoate;(3-hydroxy-1-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2-methylbutanoate
CID 90843040
2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3-pentafluoropropan-2-ol;methyl 2,2-dimethylbutanoate
CID 91160976
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;[1,5-dihydroxy-3-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl] 2,2-dimethylbutanoate;[1,5-dihydroxy-3-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl] 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate
CID 161421383

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(C)C(=O)OC12CC3C4CC5(O)CC3C(C1)C(C5)C4C2.CCC(C)(C)C(=O)OC12CC3CC4C1CC1CC2C(C3)C4(O)C1.CCC(C)(CO)C(=O)OC.CCC(C)C(=O)OC12CC3C4CC5(O)CC3C(C1)C(C5)C4C2.CCC(C)C(=O)OC12CC3CC4C1CC1CC2C(C3)C4(O)C1.N#CC1CC2CCC1C2.
What is the InChIKey of 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?
The InChIKey is SOAMRHMMEPFFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H30O3.2C19H28O3.C8H11N.C7H14O3/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;1-4-18(2,3)17(21)23-20-8-14-11-5-19(22)6-12(14)16(10-20)13(7-19)15(11)9-20;1-3-10(2)17(20)22-19-9-12-4-13-15(19)6-11-7-16(19)14(5-12)18(13,21)8-11;1-3-10(2)17(20)22-19-7-14-11-4-18(21)5-12(14)16(9-19)13(6-18)15(11)8-19;9-5-8-4-6-1-2-7(8)3-6;1-4-7(2,5-8)6(9)10-3/h2*11-16,22H,4-10H2,1-3H3;2*10-16,21H,3-9H2,1-2H3;6-8H,1-4H2;8H,4-5H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 1513.14 g/mol, XLogP of 15.90, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160889146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).