nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]decanoate

C47H89NO7 — CID 164552573

IUPACnonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]decanoate
SMILESCC/C=C\CCCCOC(CCC(=O)OCCCCCCN(CCO)CCCCCCCCCC(=O)OCCCCCCCCC)OCCCC/C=C\CC
InChIInChI=1S/C47H89NO7/c1-4-7-10-13-19-25-30-41-52-45(50)34-27-20-17-16-18-21-28-37-48(39-40-49)38-29-22-26-31-42-53-46(51)35-36-47(54-43-32-23-14-11-8-5-2)55-44-33-24-15-12-9-6-3/h8-9,11-12,47,49H,4-7,10,13-44H2,1-3H3/b11-8-,12-9-
InChIKeyPLXLRNBAAPHKJR-QAHSQZNUSA-N
MW780.23 g/mol
LogP12.21
Rot. Bonds44

About nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]decanoate

nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]decanoate (PubChem CID 164552573) has the molecular formula C47H89NO7 and a molecular weight of 780.23 g/mol. Its IUPAC name is nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]decanoate.

Molecular Properties

Compound Namenonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]decanoate
PubChem CID164552573
Molecular FormulaC47H89NO7
Molecular Weight780.23 g/mol
Exact Mass779.66
IUPAC Namenonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]decanoate
SMILESCC/C=C\CCCCOC(CCC(=O)OCCCCCCN(CCO)CCCCCCCCCC(=O)OCCCCCCCCC)OCCCC/C=C\CC
InChIInChI=1S/C47H89NO7/c1-4-7-10-13-19-25-30-41-52-45(50)34-27-20-17-16-18-21-28-37-48(39-40-49)38-29-22-26-31-42-53-46(51)35-36-47(54-43-32-23-14-11-8-5-2)55-44-33-24-15-12-9-6-3/h8-9,11-12,47,49H,4-7,10,13-44H2,1-3H3/b11-8-,12-9-
InChIKeyPLXLRNBAAPHKJR-QAHSQZNUSA-N
XLogP12.21
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds44
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.23
LogP ≤ 512.21
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-(2-hydroxyethyl)amino]decanoate with MolForge

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Related Compounds

[(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 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(3-hydroxypropyl)amino]decanoate
CID 164552687
nonyl 8-[2-[bis[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl]amino]ethyl-(3-hydroxypropyl)amino]octanoate
CID 168955504
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
[(Z)-non-2-enyl] 8-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-(3-hydroxypropyl)amino]octanoate
CID 164552330
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
nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate
CID 164552688
10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate
CID 146464156
2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
CID 171659001
10-[2-hydroxyethyl-[10-[10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoyloxy]decyl]amino]decyl 10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decanoate
CID 167224204
10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decyl 10-[2-hydroxyethyl-[10-[10-[2-hydroxyethyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]decoxy]-10-oxodecyl]amino]decanoate
CID 171586109

Frequently Asked Questions

What is the IUPAC name of nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]decanoate?
The IUPAC name of nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]decanoate (CID 164552573) is nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]decanoate.
What is the SMILES notation for nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]decanoate?
The canonical SMILES for nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]decanoate is CC/C=C\CCCCOC(CCC(=O)OCCCCCCN(CCO)CCCCCCCCCC(=O)OCCCCCCCCC)OCCCC/C=C\CC.
What is the InChIKey of nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]decanoate?
The InChIKey is PLXLRNBAAPHKJR-QAHSQZNUSA-N. The full InChI is InChI=1S/C47H89NO7/c1-4-7-10-13-19-25-30-41-52-45(50)34-27-20-17-16-18-21-28-37-48(39-40-49)38-29-22-26-31-42-53-46(51)35-36-47(54-43-32-23-14-11-8-5-2)55-44-33-24-15-12-9-6-3/h8-9,11-12,47,49H,4-7,10,13-44H2,1-3H3/b11-8-,12-9-.
What are the key properties of nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]decanoate?
nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]decanoate has a molecular weight of 780.23 g/mol, XLogP of 12.21, 44 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-(2-hydroxyethyl)amino]decanoate is sourced from PubChem (CID 164552573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).