[(Z)-non-2-enyl] 8-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-(3-hydroxypropyl)amino]octanoate

C47H87NO7 — CID 164552330

IUPAC[(Z)-non-2-enyl] 8-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-(3-hydroxypropyl)amino]octanoate
SMILESCC/C=C\CCCCOC(CCC(=O)OCCCCCCCN(CCCO)CCCCCCCC(=O)OC/C=C\CCCCCC)OCCCC/C=C\CC
InChIInChI=1S/C47H87NO7/c1-4-7-10-13-16-24-29-41-52-45(50)34-26-19-17-20-27-37-48(39-33-40-49)38-28-21-18-25-30-42-53-46(51)35-36-47(54-43-31-22-14-11-8-5-2)55-44-32-23-15-12-9-6-3/h8-9,11-12,24,29,47,49H,4-7,10,13-23,25-28,30-44H2,1-3H3/b11-8-,12-9-,29-24-
InChIKeyNDNMTNAYVCCXBA-QYVGTAOXSA-N
MW778.21 g/mol
LogP11.99
Rot. Bonds43

About [(Z)-non-2-enyl] 8-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-(3-hydroxypropyl)amino]octanoate

[(Z)-non-2-enyl] 8-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-(3-hydroxypropyl)amino]octanoate (PubChem CID 164552330) has the molecular formula C47H87NO7 and a molecular weight of 778.21 g/mol. Its IUPAC name is [(Z)-non-2-enyl] 8-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-(3-hydroxypropyl)amino]octanoate.

Molecular Properties

Compound Name[(Z)-non-2-enyl] 8-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-(3-hydroxypropyl)amino]octanoate
PubChem CID164552330
Molecular FormulaC47H87NO7
Molecular Weight778.21 g/mol
Exact Mass777.65
IUPAC Name[(Z)-non-2-enyl] 8-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-(3-hydroxypropyl)amino]octanoate
SMILESCC/C=C\CCCCOC(CCC(=O)OCCCCCCCN(CCCO)CCCCCCCC(=O)OC/C=C\CCCCCC)OCCCC/C=C\CC
InChIInChI=1S/C47H87NO7/c1-4-7-10-13-16-24-29-41-52-45(50)34-26-19-17-20-27-37-48(39-33-40-49)38-28-21-18-25-30-42-53-46(51)35-36-47(54-43-31-22-14-11-8-5-2)55-44-32-23-15-12-9-6-3/h8-9,11-12,24,29,47,49H,4-7,10,13-23,25-28,30-44H2,1-3H3/b11-8-,12-9-,29-24-
InChIKeyNDNMTNAYVCCXBA-QYVGTAOXSA-N
XLogP11.99
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds43
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.21
LogP ≤ 511.99
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 [(Z)-non-2-enyl] 8-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-(3-hydroxypropyl)amino]octanoate 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
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
nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]decanoate
CID 164552573
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
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
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-bromohexyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
CID 164552232

Frequently Asked Questions

What is the IUPAC name of [(Z)-non-2-enyl] 8-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-(3-hydroxypropyl)amino]octanoate?
The IUPAC name of [(Z)-non-2-enyl] 8-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-(3-hydroxypropyl)amino]octanoate (CID 164552330) is [(Z)-non-2-enyl] 8-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-(3-hydroxypropyl)amino]octanoate.
What is the SMILES notation for [(Z)-non-2-enyl] 8-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-(3-hydroxypropyl)amino]octanoate?
The canonical SMILES for [(Z)-non-2-enyl] 8-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-(3-hydroxypropyl)amino]octanoate is CC/C=C\CCCCOC(CCC(=O)OCCCCCCCN(CCCO)CCCCCCCC(=O)OC/C=C\CCCCCC)OCCCC/C=C\CC.
What is the InChIKey of [(Z)-non-2-enyl] 8-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-(3-hydroxypropyl)amino]octanoate?
The InChIKey is NDNMTNAYVCCXBA-QYVGTAOXSA-N. The full InChI is InChI=1S/C47H87NO7/c1-4-7-10-13-16-24-29-41-52-45(50)34-26-19-17-20-27-37-48(39-33-40-49)38-28-21-18-25-30-42-53-46(51)35-36-47(54-43-31-22-14-11-8-5-2)55-44-32-23-15-12-9-6-3/h8-9,11-12,24,29,47,49H,4-7,10,13-23,25-28,30-44H2,1-3H3/b11-8-,12-9-,29-24-.
What are the key properties of [(Z)-non-2-enyl] 8-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-(3-hydroxypropyl)amino]octanoate?
[(Z)-non-2-enyl] 8-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-(3-hydroxypropyl)amino]octanoate has a molecular weight of 778.21 g/mol, XLogP of 11.99, 43 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-non-2-enyl] 8-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-(3-hydroxypropyl)amino]octanoate is sourced from PubChem (CID 164552330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).