(4Z,7Z)-1-[4-hydroxybutyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol

C30H55NO3 — CID 171428726

About (4Z,7Z)-1-[4-hydroxybutyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol

(4Z,7Z)-1-[4-hydroxybutyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol (PubChem CID 171428726) has the molecular formula C30H55NO3 and a molecular weight of 477.77 g/mol. Its IUPAC name is (4Z,7Z)-1-[4-hydroxybutyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol.

Molecular Properties

• Compound Name: (4Z,7Z)-1-[4-hydroxybutyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol
• PubChem CID: 171428726
• Molecular Formula: C30H55NO3
• Molecular Weight: 477.77 g/mol
• Exact Mass: 477.42
• IUPAC Name: (4Z,7Z)-1-[4-hydroxybutyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol
• SMILES: CCCCC/C=C\C/C=C\CC(O)CN(CCCCO)CC(O)C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C30H55NO3/c1-3-5-7-9-11-13-15-17-19-23-29(33)27-31(25-21-22-26-32)28-30(34)24-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,29-30,32-34H,3-10,15-16,21-28H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
• InChIKey: KMGRJZLSXIGSTK-MAZCIEHSSA-N
• XLogP: 6.73
• TPSA: 63.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 24
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.77
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z,7Z)-1-[4-hydroxybutyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol?

The IUPAC name of (4Z,7Z)-1-[4-hydroxybutyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol (CID 171428726) is (4Z,7Z)-1-[4-hydroxybutyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol.

What is the SMILES notation for (4Z,7Z)-1-[4-hydroxybutyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol?

The canonical SMILES for (4Z,7Z)-1-[4-hydroxybutyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol is CCCCC/C=C\C/C=C\CC(O)CN(CCCCO)CC(O)C/C=C\C/C=C\CCCCC.

What is the InChIKey of (4Z,7Z)-1-[4-hydroxybutyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol?

The InChIKey is KMGRJZLSXIGSTK-MAZCIEHSSA-N. The full InChI is InChI=1S/C30H55NO3/c1-3-5-7-9-11-13-15-17-19-23-29(33)27-31(25-21-22-26-32)28-30(34)24-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,29-30,32-34H,3-10,15-16,21-28H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.

What are the key properties of (4Z,7Z)-1-[4-hydroxybutyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol?

(4Z,7Z)-1-[4-hydroxybutyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol has a molecular weight of 477.77 g/mol, XLogP of 6.73, 24 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,7Z)-1-[4-hydroxybutyl-[(4Z,7Z)-2-hydroxytrideca-4,7-dienyl]amino]trideca-4,7-dien-2-ol is sourced from PubChem (CID 171428726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).