5-[[[(2Z,6E)-3-tert-butyl-7,11-dimethyldodeca-2,6,10-trienoxy]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-(4-chlorobutyl)amino]pentanoic acid

C32H52ClN2O8P — CID 24863192

About 5-[[[(2Z,6E)-3-tert-butyl-7,11-dimethyldodeca-2,6,10-trienoxy]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-(4-chlorobutyl)amino]pentanoic acid

5-[[[(2Z,6E)-3-tert-butyl-7,11-dimethyldodeca-2,6,10-trienoxy]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-(4-chlorobutyl)amino]pentanoic acid (PubChem CID 24863192) has the molecular formula C32H52ClN2O8P and a molecular weight of 659.20 g/mol. Its IUPAC name is 5-[[[(2Z,6E)-3-tert-butyl-7,11-dimethyldodeca-2,6,10-trienoxy]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-(4-chlorobutyl)amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[[(2Z,6E)-3-tert-butyl-7,11-dimethyldodeca-2,6,10-trienoxy]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-(4-chlorobutyl)amino]pentanoic acid
• PubChem CID: 24863192
• Molecular Formula: C32H52ClN2O8P
• Molecular Weight: 659.20 g/mol
• Exact Mass: 658.31
• IUPAC Name: 5-[[[(2Z,6E)-3-tert-butyl-7,11-dimethyldodeca-2,6,10-trienoxy]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-(4-chlorobutyl)amino]pentanoic acid
• SMILES: CC(C)=CCC/C(C)=C/CC/C(=C/COP(=O)(OCc1ccc([N+](=O)[O-])o1)N(CCCCCl)CCCCC(=O)O)C(C)(C)C
• InChI: InChI=1S/C32H52ClN2O8P/c1-26(2)13-11-14-27(3)15-12-16-28(32(4,5)6)20-24-41-44(40,42-25-29-18-19-30(43-29)35(38)39)34(23-10-8-21-33)22-9-7-17-31(36)37/h13,15,18-20H,7-12,14,16-17,21-25H2,1-6H3,(H,36,37)/b27-15+,28-20-
• InChIKey: OILJYCZCBOOBCP-QLFDPBGFSA-N
• XLogP: 9.85
• TPSA: 132.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.20
LogP ≤ 5	9.85
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[[(2Z,6E)-3-tert-butyl-7,11-dimethyldodeca-2,6,10-trienoxy]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-(4-chlorobutyl)amino]pentanoic acid?

The IUPAC name of 5-[[[(2Z,6E)-3-tert-butyl-7,11-dimethyldodeca-2,6,10-trienoxy]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-(4-chlorobutyl)amino]pentanoic acid (CID 24863192) is 5-[[[(2Z,6E)-3-tert-butyl-7,11-dimethyldodeca-2,6,10-trienoxy]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-(4-chlorobutyl)amino]pentanoic acid.

What is the SMILES notation for 5-[[[(2Z,6E)-3-tert-butyl-7,11-dimethyldodeca-2,6,10-trienoxy]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-(4-chlorobutyl)amino]pentanoic acid?

The canonical SMILES for 5-[[[(2Z,6E)-3-tert-butyl-7,11-dimethyldodeca-2,6,10-trienoxy]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-(4-chlorobutyl)amino]pentanoic acid is CC(C)=CCC/C(C)=C/CC/C(=C/COP(=O)(OCc1ccc([N+](=O)[O-])o1)N(CCCCCl)CCCCC(=O)O)C(C)(C)C.

What is the InChIKey of 5-[[[(2Z,6E)-3-tert-butyl-7,11-dimethyldodeca-2,6,10-trienoxy]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-(4-chlorobutyl)amino]pentanoic acid?

The InChIKey is OILJYCZCBOOBCP-QLFDPBGFSA-N. The full InChI is InChI=1S/C32H52ClN2O8P/c1-26(2)13-11-14-27(3)15-12-16-28(32(4,5)6)20-24-41-44(40,42-25-29-18-19-30(43-29)35(38)39)34(23-10-8-21-33)22-9-7-17-31(36)37/h13,15,18-20H,7-12,14,16-17,21-25H2,1-6H3,(H,36,37)/b27-15+,28-20-.

What are the key properties of 5-[[[(2Z,6E)-3-tert-butyl-7,11-dimethyldodeca-2,6,10-trienoxy]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-(4-chlorobutyl)amino]pentanoic acid?

5-[[[(2Z,6E)-3-tert-butyl-7,11-dimethyldodeca-2,6,10-trienoxy]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-(4-chlorobutyl)amino]pentanoic acid has a molecular weight of 659.20 g/mol, XLogP of 9.85, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[(2Z,6E)-3-tert-butyl-7,11-dimethyldodeca-2,6,10-trienoxy]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-(4-chlorobutyl)amino]pentanoic acid is sourced from PubChem (CID 24863192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).