3-O-[2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-2-[[2-[(4-methyl-3-oxopent-4-enoxy)methyl]-4-[4-[(4-pentylcyclohexyl)methoxy]phenyl]phenoxy]methyl]pentyl] 1-O-methyl propanedioate

C46H64O12 — CID 155619842

About 3-O-[2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-2-[[2-[(4-methyl-3-oxopent-4-enoxy)methyl]-4-[4-[(4-pentylcyclohexyl)methoxy]phenyl]phenoxy]methyl]pentyl] 1-O-methyl propanedioate

3-O-[2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-2-[[2-[(4-methyl-3-oxopent-4-enoxy)methyl]-4-[4-[(4-pentylcyclohexyl)methoxy]phenyl]phenoxy]methyl]pentyl] 1-O-methyl propanedioate (PubChem CID 155619842) has the molecular formula C46H64O12 and a molecular weight of 809.01 g/mol. Its IUPAC name is 3-O-[2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-2-[[2-[(4-methyl-3-oxopent-4-enoxy)methyl]-4-[4-[(4-pentylcyclohexyl)methoxy]phenyl]phenoxy]methyl]pentyl] 1-O-methyl propanedioate.

Molecular Properties

• Compound Name: 3-O-[2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-2-[[2-[(4-methyl-3-oxopent-4-enoxy)methyl]-4-[4-[(4-pentylcyclohexyl)methoxy]phenyl]phenoxy]methyl]pentyl] 1-O-methyl propanedioate
• PubChem CID: 155619842
• Molecular Formula: C46H64O12
• Molecular Weight: 809.01 g/mol
• Exact Mass: 808.44
• IUPAC Name: 3-O-[2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-2-[[2-[(4-methyl-3-oxopent-4-enoxy)methyl]-4-[4-[(4-pentylcyclohexyl)methoxy]phenyl]phenoxy]methyl]pentyl] 1-O-methyl propanedioate
• SMILES: C=C(C)C(=O)CCOCc1cc(-c2ccc(OCC3CCC(CCCCC)CC3)cc2)ccc1OCC(CCC)(COC(=O)CC(=O)OC)COC(=O)CC(=O)OC
• InChI: InChI=1S/C46H64O12/c1-7-9-10-11-34-12-14-35(15-13-34)28-55-39-19-16-36(17-20-39)37-18-21-41(38(25-37)29-54-24-22-40(47)33(3)4)56-30-46(23-8-2,31-57-44(50)26-42(48)52-5)32-58-45(51)27-43(49)53-6/h16-21,25,34-35H,3,7-15,22-24,26-32H2,1-2,4-6H3
• InChIKey: WJFWCPDCRMSQDL-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.01
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-methoxy-3-oxopropanoyl)oxymethyl]-2-[[2-[(4-methyl-3-oxopent-4-enoxy)methyl]-4-[4-[(4-pentylcyclohexyl)methoxy]phenyl]phenoxy]methyl]pentyl] 1-O-methyl propanedioate?

The IUPAC name of 3-O-[2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-2-[[2-[(4-methyl-3-oxopent-4-enoxy)methyl]-4-[4-[(4-pentylcyclohexyl)methoxy]phenyl]phenoxy]methyl]pentyl] 1-O-methyl propanedioate (CID 155619842) is 3-O-[2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-2-[[2-[(4-methyl-3-oxopent-4-enoxy)methyl]-4-[4-[(4-pentylcyclohexyl)methoxy]phenyl]phenoxy]methyl]pentyl] 1-O-methyl propanedioate.

What is the SMILES notation for 3-O-[2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-2-[[2-[(4-methyl-3-oxopent-4-enoxy)methyl]-4-[4-[(4-pentylcyclohexyl)methoxy]phenyl]phenoxy]methyl]pentyl] 1-O-methyl propanedioate?

The canonical SMILES for 3-O-[2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-2-[[2-[(4-methyl-3-oxopent-4-enoxy)methyl]-4-[4-[(4-pentylcyclohexyl)methoxy]phenyl]phenoxy]methyl]pentyl] 1-O-methyl propanedioate is C=C(C)C(=O)CCOCc1cc(-c2ccc(OCC3CCC(CCCCC)CC3)cc2)ccc1OCC(CCC)(COC(=O)CC(=O)OC)COC(=O)CC(=O)OC.

What is the InChIKey of 3-O-[2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-2-[[2-[(4-methyl-3-oxopent-4-enoxy)methyl]-4-[4-[(4-pentylcyclohexyl)methoxy]phenyl]phenoxy]methyl]pentyl] 1-O-methyl propanedioate?

The InChIKey is WJFWCPDCRMSQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64O12/c1-7-9-10-11-34-12-14-35(15-13-34)28-55-39-19-16-36(17-20-39)37-18-21-41(38(25-37)29-54-24-22-40(47)33(3)4)56-30-46(23-8-2,31-57-44(50)26-42(48)52-5)32-58-45(51)27-43(49)53-6/h16-21,25,34-35H,3,7-15,22-24,26-32H2,1-2,4-6H3.

What are the key properties of 3-O-[2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-2-[[2-[(4-methyl-3-oxopent-4-enoxy)methyl]-4-[4-[(4-pentylcyclohexyl)methoxy]phenyl]phenoxy]methyl]pentyl] 1-O-methyl propanedioate?

3-O-[2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-2-[[2-[(4-methyl-3-oxopent-4-enoxy)methyl]-4-[4-[(4-pentylcyclohexyl)methoxy]phenyl]phenoxy]methyl]pentyl] 1-O-methyl propanedioate has a molecular weight of 809.01 g/mol, XLogP of 8.55, 27 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-2-[[2-[(4-methyl-3-oxopent-4-enoxy)methyl]-4-[4-[(4-pentylcyclohexyl)methoxy]phenyl]phenoxy]methyl]pentyl] 1-O-methyl propanedioate is sourced from PubChem (CID 155619842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).