(3Z,5E)-5-tert-butyl-8-methylnona-3,5-diene;2-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-5-fluoro-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-4-fluoro-6-methylphenol;ethane

C58H76F2O4 — CID 142823586

About (3Z,5E)-5-tert-butyl-8-methylnona-3,5-diene;2-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-5-fluoro-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-4-fluoro-6-methylphenol;ethane

(3Z,5E)-5-tert-butyl-8-methylnona-3,5-diene;2-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-5-fluoro-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-4-fluoro-6-methylphenol;ethane (PubChem CID 142823586) has the molecular formula C58H76F2O4 and a molecular weight of 875.24 g/mol. Its IUPAC name is (3Z,5E)-5-tert-butyl-8-methylnona-3,5-diene;2-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-5-fluoro-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-4-fluoro-6-methylphenol;ethane.

Molecular Properties

• Compound Name: (3Z,5E)-5-tert-butyl-8-methylnona-3,5-diene;2-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-5-fluoro-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-4-fluoro-6-methylphenol;ethane
• PubChem CID: 142823586
• Molecular Formula: C58H76F2O4
• Molecular Weight: 875.24 g/mol
• Exact Mass: 874.57
• IUPAC Name: (3Z,5E)-5-tert-butyl-8-methylnona-3,5-diene;2-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-5-fluoro-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-4-fluoro-6-methylphenol;ethane
• SMILES: CC.CC/C=C\C(=C/CC(C)C)C(C)(C)C.Cc1cc(F)cc(-c2ccccc2OCCCOc2ccccc2-c2cc(F)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2O)c1O
• InChI: InChI=1S/C42H44F2O4.C14H26.C2H6/c1-26-19-30(43)24-35(39(26)45)32-13-8-10-15-37(32)47-17-12-18-48-38-16-11-9-14-33(38)36-25-31(44)23-34(40(36)46)27-20-28(41(2,3)4)22-29(21-27)42(5,6)7;1-7-8-9-13(14(4,5)6)11-10-12(2)3;1-2/h8-11,13-16,19-25,45-46H,12,17-18H2,1-7H3;8-9,11-12H,7,10H2,1-6H3;1-2H3/b;9-8-,13-11+
• InChIKey: YMHGBFOMDRTOJE-FQSCAZNTSA-N
• XLogP: 17.13
• TPSA: 58.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.24
LogP ≤ 5	17.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-tert-butyl-8-methylnona-3,5-diene;2-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-5-fluoro-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-4-fluoro-6-methylphenol;ethane?

The IUPAC name of (3Z,5E)-5-tert-butyl-8-methylnona-3,5-diene;2-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-5-fluoro-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-4-fluoro-6-methylphenol;ethane (CID 142823586) is (3Z,5E)-5-tert-butyl-8-methylnona-3,5-diene;2-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-5-fluoro-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-4-fluoro-6-methylphenol;ethane.

What is the SMILES notation for (3Z,5E)-5-tert-butyl-8-methylnona-3,5-diene;2-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-5-fluoro-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-4-fluoro-6-methylphenol;ethane?

The canonical SMILES for (3Z,5E)-5-tert-butyl-8-methylnona-3,5-diene;2-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-5-fluoro-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-4-fluoro-6-methylphenol;ethane is CC.CC/C=C\C(=C/CC(C)C)C(C)(C)C.Cc1cc(F)cc(-c2ccccc2OCCCOc2ccccc2-c2cc(F)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2O)c1O.

What is the InChIKey of (3Z,5E)-5-tert-butyl-8-methylnona-3,5-diene;2-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-5-fluoro-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-4-fluoro-6-methylphenol;ethane?

The InChIKey is YMHGBFOMDRTOJE-FQSCAZNTSA-N. The full InChI is InChI=1S/C42H44F2O4.C14H26.C2H6/c1-26-19-30(43)24-35(39(26)45)32-13-8-10-15-37(32)47-17-12-18-48-38-16-11-9-14-33(38)36-25-31(44)23-34(40(36)46)27-20-28(41(2,3)4)22-29(21-27)42(5,6)7;1-7-8-9-13(14(4,5)6)11-10-12(2)3;1-2/h8-11,13-16,19-25,45-46H,12,17-18H2,1-7H3;8-9,11-12H,7,10H2,1-6H3;1-2H3/b;9-8-,13-11+;.

What are the key properties of (3Z,5E)-5-tert-butyl-8-methylnona-3,5-diene;2-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-5-fluoro-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-4-fluoro-6-methylphenol;ethane?

(3Z,5E)-5-tert-butyl-8-methylnona-3,5-diene;2-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-5-fluoro-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-4-fluoro-6-methylphenol;ethane has a molecular weight of 875.24 g/mol, XLogP of 17.13, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,5E)-5-tert-butyl-8-methylnona-3,5-diene;2-[2-[3-[2-[3-(3,5-ditert-butylphenyl)-5-fluoro-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-4-fluoro-6-methylphenol;ethane is sourced from PubChem (CID 142823586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).