11-[4-[(Z)-2-cyano-2-(4-hydroxy-3-propan-2-yloxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-tert-butyl-2,3,3-trimethylbutanoate;ethane

C43H67NO6 — CID 144535462

About 11-[4-[(Z)-2-cyano-2-(4-hydroxy-3-propan-2-yloxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-tert-butyl-2,3,3-trimethylbutanoate;ethane

11-[4-[(Z)-2-cyano-2-(4-hydroxy-3-propan-2-yloxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-tert-butyl-2,3,3-trimethylbutanoate;ethane (PubChem CID 144535462) has the molecular formula C43H67NO6 and a molecular weight of 694.01 g/mol. Its IUPAC name is 11-[4-[(Z)-2-cyano-2-(4-hydroxy-3-propan-2-yloxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-tert-butyl-2,3,3-trimethylbutanoate;ethane.

Molecular Properties

• Compound Name: 11-[4-[(Z)-2-cyano-2-(4-hydroxy-3-propan-2-yloxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-tert-butyl-2,3,3-trimethylbutanoate;ethane
• PubChem CID: 144535462
• Molecular Formula: C43H67NO6
• Molecular Weight: 694.01 g/mol
• Exact Mass: 693.50
• IUPAC Name: 11-[4-[(Z)-2-cyano-2-(4-hydroxy-3-propan-2-yloxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-tert-butyl-2,3,3-trimethylbutanoate;ethane
• SMILES: CC.COc1cc(/C=C(\C#N)c2ccc(O)c(OC(C)C)c2)ccc1OCCCCCCCCCCCOC(=O)C(C)(C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C41H61NO6.C2H6/c1-30(2)48-36-28-32(21-22-34(36)43)33(29-42)26-31-20-23-35(37(27-31)45-10)46-24-18-16-14-12-11-13-15-17-19-25-47-38(44)41(9,39(3,4)5)40(6,7)8;1-2/h20-23,26-28,30,43H,11-19,24-25H2,1-10H3;1-2H3/b33-26+
• InChIKey: HJWRCVJXKZSESP-DAIADOJHSA-N
• XLogP: 11.81
• TPSA: 98.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.01
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[4-[(Z)-2-cyano-2-(4-hydroxy-3-propan-2-yloxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-tert-butyl-2,3,3-trimethylbutanoate;ethane?

The IUPAC name of 11-[4-[(Z)-2-cyano-2-(4-hydroxy-3-propan-2-yloxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-tert-butyl-2,3,3-trimethylbutanoate;ethane (CID 144535462) is 11-[4-[(Z)-2-cyano-2-(4-hydroxy-3-propan-2-yloxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-tert-butyl-2,3,3-trimethylbutanoate;ethane.

What is the SMILES notation for 11-[4-[(Z)-2-cyano-2-(4-hydroxy-3-propan-2-yloxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-tert-butyl-2,3,3-trimethylbutanoate;ethane?

The canonical SMILES for 11-[4-[(Z)-2-cyano-2-(4-hydroxy-3-propan-2-yloxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-tert-butyl-2,3,3-trimethylbutanoate;ethane is CC.COc1cc(/C=C(\C#N)c2ccc(O)c(OC(C)C)c2)ccc1OCCCCCCCCCCCOC(=O)C(C)(C(C)(C)C)C(C)(C)C.

What is the InChIKey of 11-[4-[(Z)-2-cyano-2-(4-hydroxy-3-propan-2-yloxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-tert-butyl-2,3,3-trimethylbutanoate;ethane?

The InChIKey is HJWRCVJXKZSESP-DAIADOJHSA-N. The full InChI is InChI=1S/C41H61NO6.C2H6/c1-30(2)48-36-28-32(21-22-34(36)43)33(29-42)26-31-20-23-35(37(27-31)45-10)46-24-18-16-14-12-11-13-15-17-19-25-47-38(44)41(9,39(3,4)5)40(6,7)8;1-2/h20-23,26-28,30,43H,11-19,24-25H2,1-10H3;1-2H3/b33-26+;.

What are the key properties of 11-[4-[(Z)-2-cyano-2-(4-hydroxy-3-propan-2-yloxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-tert-butyl-2,3,3-trimethylbutanoate;ethane?

11-[4-[(Z)-2-cyano-2-(4-hydroxy-3-propan-2-yloxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-tert-butyl-2,3,3-trimethylbutanoate;ethane has a molecular weight of 694.01 g/mol, XLogP of 11.81, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-[(Z)-2-cyano-2-(4-hydroxy-3-propan-2-yloxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-tert-butyl-2,3,3-trimethylbutanoate;ethane is sourced from PubChem (CID 144535462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).