(4-hexylphenyl) 4-octan-2-yloxybenzoate;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;1-(2-methylbut-3-ynyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen;(4-octan-2-yloxycarbonylphenyl) 4-methylbenzoate;[2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]-1-phenylethyl] 4-(4-methylcyclohexyl)benzoate;1-phenylpropyl 4-(4-methylphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate

C200H254N2O16 — CID 158581638

About (4-hexylphenyl) 4-octan-2-yloxybenzoate;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;1-(2-methylbut-3-ynyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen;(4-octan-2-yloxycarbonylphenyl) 4-methylbenzoate;[2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]-1-phenylethyl] 4-(4-methylcyclohexyl)benzoate;1-phenylpropyl 4-(4-methylphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate

(4-hexylphenyl) 4-octan-2-yloxybenzoate;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;1-(2-methylbut-3-ynyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen;(4-octan-2-yloxycarbonylphenyl) 4-methylbenzoate;[2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]-1-phenylethyl] 4-(4-methylcyclohexyl)benzoate;1-phenylpropyl 4-(4-methylphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate (PubChem CID 158581638) has the molecular formula C200H254N2O16 and a molecular weight of 2942.23 g/mol. Its IUPAC name is (4-hexylphenyl) 4-octan-2-yloxybenzoate;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;1-(2-methylbut-3-ynyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen;(4-octan-2-yloxycarbonylphenyl) 4-methylbenzoate;[2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]-1-phenylethyl] 4-(4-methylcyclohexyl)benzoate;1-phenylpropyl 4-(4-methylphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate.

Molecular Properties

• Compound Name: (4-hexylphenyl) 4-octan-2-yloxybenzoate;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;1-(2-methylbut-3-ynyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen;(4-octan-2-yloxycarbonylphenyl) 4-methylbenzoate;[2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]-1-phenylethyl] 4-(4-methylcyclohexyl)benzoate;1-phenylpropyl 4-(4-methylphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate
• PubChem CID: 158581638
• Molecular Formula: C200H254N2O16
• Molecular Weight: 2942.23 g/mol
• Exact Mass: 2939.91
• IUPAC Name: (4-hexylphenyl) 4-octan-2-yloxybenzoate;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;1-(2-methylbut-3-ynyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen;(4-octan-2-yloxycarbonylphenyl) 4-methylbenzoate;[2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]-1-phenylethyl] 4-(4-methylcyclohexyl)benzoate;1-phenylpropyl 4-(4-methylphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate
• SMILES: C#CC(C)Cc1ccc(C2CCC(C3CCC(C)CC3)CC2)cc1.CCC(C)COc1ccc(-c2ccc(C#N)cc2)cc1.CCC(C)Cc1ccc(-c2ccc(C#N)cc2)cc1.CCC(OC(=O)c1ccc(-c2ccc(C)cc2)cc1)c1ccccc1.CCCCCC1CCC(c2ccc(COOCC(OC(=O)c3ccc(C4CCC(C)CC4)cc3)c3ccccc3)cc2)CC1.CCCCCCC(C)OC(=O)c1ccc(OC(=O)c2ccc(C)cc2)cc1.CCCCCCc1ccc(OC(=O)c2ccc(OC(C)CCCCCC)cc2)cc1.CCCCCc1ccc(-c2ccc(C(=O)OC(CC)c3ccccc3)cc2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C40H52O4.C27H38O3.C27H30O2.C24H34.C23H28O4.C23H22O2.C18H19NO.C18H19N.6H2/c1-3-4-6-9-31-14-20-34(21-15-31)35-22-16-32(17-23-35)28-42-43-29-39(37-10-7-5-8-11-37)44-40(41)38-26-24-36(25-27-38)33-18-12-30(2)13-19-33;1-4-6-8-10-12-22(3)29-25-20-16-24(17-21-25)27(28)30-26-18-14-23(15-19-26)13-11-9-7-5-2;1-3-5-7-10-21-13-15-22(16-14-21)23-17-19-25(20-18-23)27(28)29-26(4-2)24-11-8-6-9-12-24;1-4-18(2)17-20-7-11-22(12-8-20)24-15-13-23(14-16-24)21-9-5-19(3)6-10-21;1-4-5-6-7-8-18(3)26-22(24)20-13-15-21(16-14-20)27-23(25)19-11-9-17(2)10-12-19;1-3-22(20-7-5-4-6-8-20)25-23(24)21-15-13-19(14-16-21)18-11-9-17(2)10-12-18;1-3-14(2)13-20-18-10-8-17(9-11-18)16-6-4-15(12-19)5-7-16;1-3-14(2)12-15-4-8-17(9-5-15)18-10-6-16(13-19)7-11-18;;;;;;/h5,7-8,10-11,16-17,22-27,30-31,33-34,39H,3-4,6,9,12-15,18-21,28-29H2,1-2H3;14-22H,4-13H2,1-3H3;6,8-9,11-20,26H,3-5,7,10H2,1-2H3;1,7-8,11-12,18-19,21,23-24H,5-6,9-10,13-17H2,2-3H3;9-16,18H,4-8H2,1-3H3;4-16,22H,3H2,1-2H3;4-11,14H,3,13H2,1-2H3;4-11,14H,3,12H2,1-2H3;6*1H
• InChIKey: JWEPDNIGQUEGJH-UHFFFAOYSA-N
• XLogP: 55.28
• TPSA: 242.30 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 64
• Heavy Atoms: 218
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2942.23
LogP ≤ 5	55.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-hexylphenyl) 4-octan-2-yloxybenzoate;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;1-(2-methylbut-3-ynyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen;(4-octan-2-yloxycarbonylphenyl) 4-methylbenzoate;[2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]-1-phenylethyl] 4-(4-methylcyclohexyl)benzoate;1-phenylpropyl 4-(4-methylphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate?

The IUPAC name of (4-hexylphenyl) 4-octan-2-yloxybenzoate;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;1-(2-methylbut-3-ynyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen;(4-octan-2-yloxycarbonylphenyl) 4-methylbenzoate;[2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]-1-phenylethyl] 4-(4-methylcyclohexyl)benzoate;1-phenylpropyl 4-(4-methylphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate (CID 158581638) is (4-hexylphenyl) 4-octan-2-yloxybenzoate;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;1-(2-methylbut-3-ynyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen;(4-octan-2-yloxycarbonylphenyl) 4-methylbenzoate;[2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]-1-phenylethyl] 4-(4-methylcyclohexyl)benzoate;1-phenylpropyl 4-(4-methylphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate.

What is the SMILES notation for (4-hexylphenyl) 4-octan-2-yloxybenzoate;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;1-(2-methylbut-3-ynyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen;(4-octan-2-yloxycarbonylphenyl) 4-methylbenzoate;[2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]-1-phenylethyl] 4-(4-methylcyclohexyl)benzoate;1-phenylpropyl 4-(4-methylphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate?

The canonical SMILES for (4-hexylphenyl) 4-octan-2-yloxybenzoate;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;1-(2-methylbut-3-ynyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen;(4-octan-2-yloxycarbonylphenyl) 4-methylbenzoate;[2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]-1-phenylethyl] 4-(4-methylcyclohexyl)benzoate;1-phenylpropyl 4-(4-methylphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate is C#CC(C)Cc1ccc(C2CCC(C3CCC(C)CC3)CC2)cc1.CCC(C)COc1ccc(-c2ccc(C#N)cc2)cc1.CCC(C)Cc1ccc(-c2ccc(C#N)cc2)cc1.CCC(OC(=O)c1ccc(-c2ccc(C)cc2)cc1)c1ccccc1.CCCCCC1CCC(c2ccc(COOCC(OC(=O)c3ccc(C4CCC(C)CC4)cc3)c3ccccc3)cc2)CC1.CCCCCCC(C)OC(=O)c1ccc(OC(=O)c2ccc(C)cc2)cc1.CCCCCCc1ccc(OC(=O)c2ccc(OC(C)CCCCCC)cc2)cc1.CCCCCc1ccc(-c2ccc(C(=O)OC(CC)c3ccccc3)cc2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of (4-hexylphenyl) 4-octan-2-yloxybenzoate;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;1-(2-methylbut-3-ynyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen;(4-octan-2-yloxycarbonylphenyl) 4-methylbenzoate;[2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]-1-phenylethyl] 4-(4-methylcyclohexyl)benzoate;1-phenylpropyl 4-(4-methylphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate?

The InChIKey is JWEPDNIGQUEGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52O4.C27H38O3.C27H30O2.C24H34.C23H28O4.C23H22O2.C18H19NO.C18H19N.6H2/c1-3-4-6-9-31-14-20-34(21-15-31)35-22-16-32(17-23-35)28-42-43-29-39(37-10-7-5-8-11-37)44-40(41)38-26-24-36(25-27-38)33-18-12-30(2)13-19-33;1-4-6-8-10-12-22(3)29-25-20-16-24(17-21-25)27(28)30-26-18-14-23(15-19-26)13-11-9-7-5-2;1-3-5-7-10-21-13-15-22(16-14-21)23-17-19-25(20-18-23)27(28)29-26(4-2)24-11-8-6-9-12-24;1-4-18(2)17-20-7-11-22(12-8-20)24-15-13-23(14-16-24)21-9-5-19(3)6-10-21;1-4-5-6-7-8-18(3)26-22(24)20-13-15-21(16-14-20)27-23(25)19-11-9-17(2)10-12-19;1-3-22(20-7-5-4-6-8-20)25-23(24)21-15-13-19(14-16-21)18-11-9-17(2)10-12-18;1-3-14(2)13-20-18-10-8-17(9-11-18)16-6-4-15(12-19)5-7-16;1-3-14(2)12-15-4-8-17(9-5-15)18-10-6-16(13-19)7-11-18;;;;;;/h5,7-8,10-11,16-17,22-27,30-31,33-34,39H,3-4,6,9,12-15,18-21,28-29H2,1-2H3;14-22H,4-13H2,1-3H3;6,8-9,11-20,26H,3-5,7,10H2,1-2H3;1,7-8,11-12,18-19,21,23-24H,5-6,9-10,13-17H2,2-3H3;9-16,18H,4-8H2,1-3H3;4-16,22H,3H2,1-2H3;4-11,14H,3,13H2,1-2H3;4-11,14H,3,12H2,1-2H3;6*1H.

What are the key properties of (4-hexylphenyl) 4-octan-2-yloxybenzoate;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;1-(2-methylbut-3-ynyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen;(4-octan-2-yloxycarbonylphenyl) 4-methylbenzoate;[2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]-1-phenylethyl] 4-(4-methylcyclohexyl)benzoate;1-phenylpropyl 4-(4-methylphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate?

(4-hexylphenyl) 4-octan-2-yloxybenzoate;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;1-(2-methylbut-3-ynyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen;(4-octan-2-yloxycarbonylphenyl) 4-methylbenzoate;[2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]-1-phenylethyl] 4-(4-methylcyclohexyl)benzoate;1-phenylpropyl 4-(4-methylphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate has a molecular weight of 2942.23 g/mol, XLogP of 55.28, 64 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4-hexylphenyl) 4-octan-2-yloxybenzoate;4-[4-(2-methylbutoxy)phenyl]benzonitrile;4-[4-(2-methylbutyl)phenyl]benzonitrile;1-(2-methylbut-3-ynyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;molecular hydrogen;(4-octan-2-yloxycarbonylphenyl) 4-methylbenzoate;[2-[[4-(4-pentylcyclohexyl)phenyl]methylperoxy]-1-phenylethyl] 4-(4-methylcyclohexyl)benzoate;1-phenylpropyl 4-(4-methylphenyl)benzoate;1-phenylpropyl 4-(4-pentylphenyl)benzoate is sourced from PubChem (CID 158581638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).