3-O-[2-[[3-ethyl-4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2,6-bis[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]butyl] 1-O-methyl propanedioate

C61H82O13 — CID 155156969

About 3-O-[2-[[3-ethyl-4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2,6-bis[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]butyl] 1-O-methyl propanedioate

3-O-[2-[[3-ethyl-4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2,6-bis[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]butyl] 1-O-methyl propanedioate (PubChem CID 155156969) has the molecular formula C61H82O13 and a molecular weight of 1023.31 g/mol. Its IUPAC name is 3-O-[2-[[3-ethyl-4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2,6-bis[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]butyl] 1-O-methyl propanedioate.

Molecular Properties

• Compound Name: 3-O-[2-[[3-ethyl-4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2,6-bis[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]butyl] 1-O-methyl propanedioate
• PubChem CID: 155156969
• Molecular Formula: C61H82O13
• Molecular Weight: 1023.31 g/mol
• Exact Mass: 1022.58
• IUPAC Name: 3-O-[2-[[3-ethyl-4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2,6-bis[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]butyl] 1-O-methyl propanedioate
• SMILES: C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)c(CC)c2)c(CC)c(CCCOC(=O)C(=C)C)c1OCC(CC)(COC(=O)CC(=O)OC)COC(=O)CC(=O)OC
• InChI: InChI=1S/C61H82O13/c1-11-15-16-19-43-22-24-45(25-23-43)46-26-28-47(29-27-46)51-31-30-48(34-44(51)12-2)53-35-49(20-17-32-70-59(66)41(5)6)58(52(50(53)13-3)21-18-33-71-60(67)42(7)8)74-40-61(14-4,38-72-56(64)36-54(62)68-9)39-73-57(65)37-55(63)69-10/h26-31,34-35,43,45H,5,7,11-25,32-33,36-40H2,1-4,6,8-10H3
• InChIKey: FWOMSIGMCVXAJJ-UHFFFAOYSA-N
• XLogP: 12.09
• TPSA: 167.03 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.31
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-[[3-ethyl-4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2,6-bis[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]butyl] 1-O-methyl propanedioate?

The IUPAC name of 3-O-[2-[[3-ethyl-4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2,6-bis[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]butyl] 1-O-methyl propanedioate (CID 155156969) is 3-O-[2-[[3-ethyl-4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2,6-bis[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]butyl] 1-O-methyl propanedioate.

What is the SMILES notation for 3-O-[2-[[3-ethyl-4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2,6-bis[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]butyl] 1-O-methyl propanedioate?

The canonical SMILES for 3-O-[2-[[3-ethyl-4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2,6-bis[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]butyl] 1-O-methyl propanedioate is C=C(C)C(=O)OCCCc1cc(-c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)c(CC)c2)c(CC)c(CCCOC(=O)C(=C)C)c1OCC(CC)(COC(=O)CC(=O)OC)COC(=O)CC(=O)OC.

What is the InChIKey of 3-O-[2-[[3-ethyl-4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2,6-bis[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]butyl] 1-O-methyl propanedioate?

The InChIKey is FWOMSIGMCVXAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H82O13/c1-11-15-16-19-43-22-24-45(25-23-43)46-26-28-47(29-27-46)51-31-30-48(34-44(51)12-2)53-35-49(20-17-32-70-59(66)41(5)6)58(52(50(53)13-3)21-18-33-71-60(67)42(7)8)74-40-61(14-4,38-72-56(64)36-54(62)68-9)39-73-57(65)37-55(63)69-10/h26-31,34-35,43,45H,5,7,11-25,32-33,36-40H2,1-4,6,8-10H3.

What are the key properties of 3-O-[2-[[3-ethyl-4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2,6-bis[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]butyl] 1-O-methyl propanedioate?

3-O-[2-[[3-ethyl-4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2,6-bis[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]butyl] 1-O-methyl propanedioate has a molecular weight of 1023.31 g/mol, XLogP of 12.09, 31 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[2-[[3-ethyl-4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2,6-bis[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]butyl] 1-O-methyl propanedioate is sourced from PubChem (CID 155156969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).