[14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-6,9,9-trimethyl-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3(8),4,6,11(16),12,18(23),19,21,24-undecaen-22-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate

C68H68O5 — CID 160949384

About [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-6,9,9-trimethyl-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3(8),4,6,11(16),12,18(23),19,21,24-undecaen-22-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate

[14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-6,9,9-trimethyl-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3(8),4,6,11(16),12,18(23),19,21,24-undecaen-22-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate (PubChem CID 160949384) has the molecular formula C68H68O5 and a molecular weight of 965.29 g/mol. Its IUPAC name is [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-6,9,9-trimethyl-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3(8),4,6,11(16),12,18(23),19,21,24-undecaen-22-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate.

Molecular Properties

• Compound Name: [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-6,9,9-trimethyl-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3(8),4,6,11(16),12,18(23),19,21,24-undecaen-22-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
• PubChem CID: 160949384
• Molecular Formula: C68H68O5
• Molecular Weight: 965.29 g/mol
• Exact Mass: 964.51
• IUPAC Name: [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-6,9,9-trimethyl-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3(8),4,6,11(16),12,18(23),19,21,24-undecaen-22-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
• SMILES: CCCCCC1CCC(c2ccc(-c3ccc(C(=O)Oc4cccc5c4ccc4c6c(c7c(c45)OC(c4ccc(OC)cc4)(c4ccc(OCCCC)cc4)C=C7)C(C)(C)c4cc(C)ccc4-6)cc3)cc2)CC1
• InChI: InChI=1S/C68H68O5/c1-7-9-11-13-45-17-19-46(20-18-45)47-21-23-48(24-22-47)49-25-27-50(28-26-49)66(69)72-61-15-12-14-56-55(61)38-39-58-62-57-37-16-44(3)43-60(57)67(4,5)64(62)59-40-41-68(73-65(59)63(56)58,51-29-33-53(70-6)34-30-51)52-31-35-54(36-32-52)71-42-10-8-2/h12,14-16,21-41,43,45-46H,7-11,13,17-20,42H2,1-6H3
• InChIKey: SVNZRYGNAYVSIL-UHFFFAOYSA-N
• XLogP: 17.88
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.29
LogP ≤ 5	17.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-6,9,9-trimethyl-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3(8),4,6,11(16),12,18(23),19,21,24-undecaen-22-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate?

The IUPAC name of [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-6,9,9-trimethyl-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3(8),4,6,11(16),12,18(23),19,21,24-undecaen-22-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate (CID 160949384) is [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-6,9,9-trimethyl-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3(8),4,6,11(16),12,18(23),19,21,24-undecaen-22-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate.

What is the SMILES notation for [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-6,9,9-trimethyl-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3(8),4,6,11(16),12,18(23),19,21,24-undecaen-22-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate?

The canonical SMILES for [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-6,9,9-trimethyl-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3(8),4,6,11(16),12,18(23),19,21,24-undecaen-22-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate is CCCCCC1CCC(c2ccc(-c3ccc(C(=O)Oc4cccc5c4ccc4c6c(c7c(c45)OC(c4ccc(OC)cc4)(c4ccc(OCCCC)cc4)C=C7)C(C)(C)c4cc(C)ccc4-6)cc3)cc2)CC1.

What is the InChIKey of [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-6,9,9-trimethyl-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3(8),4,6,11(16),12,18(23),19,21,24-undecaen-22-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate?

The InChIKey is SVNZRYGNAYVSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H68O5/c1-7-9-11-13-45-17-19-46(20-18-45)47-21-23-48(24-22-47)49-25-27-50(28-26-49)66(69)72-61-15-12-14-56-55(61)38-39-58-62-57-37-16-44(3)43-60(57)67(4,5)64(62)59-40-41-68(73-65(59)63(56)58,51-29-33-53(70-6)34-30-51)52-31-35-54(36-32-52)71-42-10-8-2/h12,14-16,21-41,43,45-46H,7-11,13,17-20,42H2,1-6H3.

What are the key properties of [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-6,9,9-trimethyl-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3(8),4,6,11(16),12,18(23),19,21,24-undecaen-22-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate?

[14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-6,9,9-trimethyl-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3(8),4,6,11(16),12,18(23),19,21,24-undecaen-22-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate has a molecular weight of 965.29 g/mol, XLogP of 17.88, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [14-(4-butoxyphenyl)-14-(4-methoxyphenyl)-6,9,9-trimethyl-15-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3(8),4,6,11(16),12,18(23),19,21,24-undecaen-22-yl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate is sourced from PubChem (CID 160949384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).