(4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnonyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide

C27H47NO3 — CID 58914662

About (4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnonyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide

(4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnonyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide (PubChem CID 58914662) has the molecular formula C27H47NO3 and a molecular weight of 433.68 g/mol. Its IUPAC name is (4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnonyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide.

Molecular Properties

• Compound Name: (4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnonyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide
• PubChem CID: 58914662
• Molecular Formula: C27H47NO3
• Molecular Weight: 433.68 g/mol
• Exact Mass: 433.36
• IUPAC Name: (4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnonyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide
• SMILES: CCC(C)C(O)CCCCCNC(=O)C(C)(C)C(O)/C(C)=C\C=C/C=C/C(C)=C(C)C
• InChI: InChI=1S/C27H47NO3/c1-9-21(4)24(29)18-14-11-15-19-28-26(31)27(7,8)25(30)23(6)17-13-10-12-16-22(5)20(2)3/h10,12-13,16-17,21,24-25,29-30H,9,11,14-15,18-19H2,1-8H3,(H,28,31)/b13-10-,16-12+,23-17-
• InChIKey: GEMKAXDJNJDCAM-DLYXSWQKSA-N
• XLogP: 5.87
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.68
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 (4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnonyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide?

The IUPAC name of (4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnonyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide (CID 58914662) is (4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnonyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide.

What is the SMILES notation for (4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnonyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide?

The canonical SMILES for (4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnonyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide is CCC(C)C(O)CCCCCNC(=O)C(C)(C)C(O)/C(C)=C\C=C/C=C/C(C)=C(C)C.

What is the InChIKey of (4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnonyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide?

The InChIKey is GEMKAXDJNJDCAM-DLYXSWQKSA-N. The full InChI is InChI=1S/C27H47NO3/c1-9-21(4)24(29)18-14-11-15-19-28-26(31)27(7,8)25(30)23(6)17-13-10-12-16-22(5)20(2)3/h10,12-13,16-17,21,24-25,29-30H,9,11,14-15,18-19H2,1-8H3,(H,28,31)/b13-10-,16-12+,23-17-.

What are the key properties of (4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnonyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide?

(4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnonyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide has a molecular weight of 433.68 g/mol, XLogP of 5.87, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,6Z,8E)-3-hydroxy-N-(6-hydroxy-7-methylnonyl)-2,2,4,10,11-pentamethyldodeca-4,6,8,10-tetraenamide is sourced from PubChem (CID 58914662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).