nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(3-hydroxypropyl)amino]decanoate

C48H91NO7 — CID 164552687

IUPACnonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(3-hydroxypropyl)amino]decanoate
SMILESCC/C=C\CCCCOC(CCC(=O)OCCCCCCN(CCCO)CCCCCCCCCC(=O)OCCCCCCCCC)OCCCC/C=C\CC
InChIInChI=1S/C48H91NO7/c1-4-7-10-13-19-25-30-42-53-46(51)35-27-20-17-16-18-21-28-38-49(40-34-41-50)39-29-22-26-31-43-54-47(52)36-37-48(55-44-32-23-14-11-8-5-2)56-45-33-24-15-12-9-6-3/h8-9,11-12,48,50H,4-7,10,13-45H2,1-3H3/b11-8-,12-9-
InChIKeySGHVGTXXVQLBFU-QAHSQZNUSA-N
MW794.26 g/mol
LogP12.60
Rot. Bonds45

About nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(3-hydroxypropyl)amino]decanoate

nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(3-hydroxypropyl)amino]decanoate (PubChem CID 164552687) has the molecular formula C48H91NO7 and a molecular weight of 794.26 g/mol. Its IUPAC name is nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(3-hydroxypropyl)amino]decanoate.

Molecular Properties

Compound Namenonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(3-hydroxypropyl)amino]decanoate
PubChem CID164552687
Molecular FormulaC48H91NO7
Molecular Weight794.26 g/mol
Exact Mass793.68
IUPAC Namenonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(3-hydroxypropyl)amino]decanoate
SMILESCC/C=C\CCCCOC(CCC(=O)OCCCCCCN(CCCO)CCCCCCCCCC(=O)OCCCCCCCCC)OCCCC/C=C\CC
InChIInChI=1S/C48H91NO7/c1-4-7-10-13-19-25-30-42-53-46(51)35-27-20-17-16-18-21-28-38-49(40-34-41-50)39-29-22-26-31-43-54-47(52)36-37-48(55-44-32-23-14-11-8-5-2)56-45-33-24-15-12-9-6-3/h8-9,11-12,48,50H,4-7,10,13-45H2,1-3H3/b11-8-,12-9-
InChIKeySGHVGTXXVQLBFU-QAHSQZNUSA-N
XLogP12.60
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds45
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.26
LogP ≤ 512.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(3-hydroxypropyl)amino]decanoate with MolForge

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Related Compounds

nonyl 8-[2-[bis[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl]amino]ethyl-(3-hydroxypropyl)amino]octanoate
CID 168955504
[(Z)-non-2-enyl] 8-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-(3-hydroxypropyl)amino]octanoate
CID 164552330
nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]decanoate
CID 164552573
[(E)-oct-2-enyl] 8-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]octanoate
CID 164552312
6-[8,8-bis[(Z)-oct-5-enoxy]octyl-(2-hydroxyethyl)amino]hexyl 4,4-dioctoxybutanoate
CID 164552565
nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate
CID 164552688
4-[4-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]butyl-(2-hydroxyethyl)amino]butyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
CID 164552618
7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate
CID 167523726
2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
CID 171659001
6-[4-hydroxybutyl(6-hydroxyhexyl)amino]hexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate
CID 167523648
6-[6-[4,4-bis[(Z)-non-2-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]hexyl 4,4-bis[(Z)-non-2-enoxy]butanoate
CID 164552250
6-bromohexyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
CID 164552232

Frequently Asked Questions

What is the IUPAC name of nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(3-hydroxypropyl)amino]decanoate?
The IUPAC name of nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(3-hydroxypropyl)amino]decanoate (CID 164552687) is nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(3-hydroxypropyl)amino]decanoate.
What is the SMILES notation for nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(3-hydroxypropyl)amino]decanoate?
The canonical SMILES for nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(3-hydroxypropyl)amino]decanoate is CC/C=C\CCCCOC(CCC(=O)OCCCCCCN(CCCO)CCCCCCCCCC(=O)OCCCCCCCCC)OCCCC/C=C\CC.
What is the InChIKey of nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(3-hydroxypropyl)amino]decanoate?
The InChIKey is SGHVGTXXVQLBFU-QAHSQZNUSA-N. The full InChI is InChI=1S/C48H91NO7/c1-4-7-10-13-19-25-30-42-53-46(51)35-27-20-17-16-18-21-28-38-49(40-34-41-50)39-29-22-26-31-43-54-47(52)36-37-48(55-44-32-23-14-11-8-5-2)56-45-33-24-15-12-9-6-3/h8-9,11-12,48,50H,4-7,10,13-45H2,1-3H3/b11-8-,12-9-.
What are the key properties of nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(3-hydroxypropyl)amino]decanoate?
nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(3-hydroxypropyl)amino]decanoate has a molecular weight of 794.26 g/mol, XLogP of 12.60, 45 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(3-hydroxypropyl)amino]decanoate is sourced from PubChem (CID 164552687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).