6-[8,8-bis[(Z)-oct-5-enoxy]octyl-(2-hydroxyethyl)amino]hexyl 4,4-dioctoxybutanoate

C52H101NO7 — CID 164552565

IUPAC6-[8,8-bis[(Z)-oct-5-enoxy]octyl-(2-hydroxyethyl)amino]hexyl 4,4-dioctoxybutanoate
SMILESCC/C=C\CCCCOC(CCCCCCCN(CCO)CCCCCCOC(=O)CCC(OCCCCCCCC)OCCCCCCCC)OCCCC/C=C\CC
InChIInChI=1S/C52H101NO7/c1-5-9-13-17-25-34-46-57-51(58-47-35-26-18-14-10-6-2)38-30-22-21-23-31-41-53(43-44-54)42-32-24-29-33-45-56-50(55)39-40-52(59-48-36-27-19-15-11-7-3)60-49-37-28-20-16-12-8-4/h9-10,13-14,51-52,54H,5-8,11-12,15-49H2,1-4H3/b13-9-,14-10-
InChIKeyKZOUHBAARCFQOH-FOIMCPNXSA-N
MW852.38 g/mol
LogP14.22
Rot. Bonds50

About 6-[8,8-bis[(Z)-oct-5-enoxy]octyl-(2-hydroxyethyl)amino]hexyl 4,4-dioctoxybutanoate

6-[8,8-bis[(Z)-oct-5-enoxy]octyl-(2-hydroxyethyl)amino]hexyl 4,4-dioctoxybutanoate (PubChem CID 164552565) has the molecular formula C52H101NO7 and a molecular weight of 852.38 g/mol. Its IUPAC name is 6-[8,8-bis[(Z)-oct-5-enoxy]octyl-(2-hydroxyethyl)amino]hexyl 4,4-dioctoxybutanoate.

Molecular Properties

Compound Name6-[8,8-bis[(Z)-oct-5-enoxy]octyl-(2-hydroxyethyl)amino]hexyl 4,4-dioctoxybutanoate
PubChem CID164552565
Molecular FormulaC52H101NO7
Molecular Weight852.38 g/mol
Exact Mass851.76
IUPAC Name6-[8,8-bis[(Z)-oct-5-enoxy]octyl-(2-hydroxyethyl)amino]hexyl 4,4-dioctoxybutanoate
SMILESCC/C=C\CCCCOC(CCCCCCCN(CCO)CCCCCCOC(=O)CCC(OCCCCCCCC)OCCCCCCCC)OCCCC/C=C\CC
InChIInChI=1S/C52H101NO7/c1-5-9-13-17-25-34-46-57-51(58-47-35-26-18-14-10-6-2)38-30-22-21-23-31-41-53(43-44-54)42-32-24-29-33-45-56-50(55)39-40-52(59-48-36-27-19-15-11-7-3)60-49-37-28-20-16-12-8-4/h9-10,13-14,51-52,54H,5-8,11-12,15-49H2,1-4H3/b13-9-,14-10-
InChIKeyKZOUHBAARCFQOH-FOIMCPNXSA-N
XLogP14.22
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds50
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.38
LogP ≤ 514.22
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'}

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Related Compounds

nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]decanoate
CID 164552573
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
[(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
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
[(Z)-non-2-enyl] 8-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-(3-hydroxypropyl)amino]octanoate
CID 164552330
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
7-[7-(4,4-didecoxybutanoyloxy)heptyl-(4-hydroxybutyl)amino]heptyl 4,4-didecoxybutanoate
CID 167523726
6-[4-hydroxybutyl(6-hydroxyhexyl)amino]hexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate
CID 167523648
nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate
CID 164552688

Frequently Asked Questions

What is the IUPAC name of 6-[8,8-bis[(Z)-oct-5-enoxy]octyl-(2-hydroxyethyl)amino]hexyl 4,4-dioctoxybutanoate?
The IUPAC name of 6-[8,8-bis[(Z)-oct-5-enoxy]octyl-(2-hydroxyethyl)amino]hexyl 4,4-dioctoxybutanoate (CID 164552565) is 6-[8,8-bis[(Z)-oct-5-enoxy]octyl-(2-hydroxyethyl)amino]hexyl 4,4-dioctoxybutanoate.
What is the SMILES notation for 6-[8,8-bis[(Z)-oct-5-enoxy]octyl-(2-hydroxyethyl)amino]hexyl 4,4-dioctoxybutanoate?
The canonical SMILES for 6-[8,8-bis[(Z)-oct-5-enoxy]octyl-(2-hydroxyethyl)amino]hexyl 4,4-dioctoxybutanoate is CC/C=C\CCCCOC(CCCCCCCN(CCO)CCCCCCOC(=O)CCC(OCCCCCCCC)OCCCCCCCC)OCCCC/C=C\CC.
What is the InChIKey of 6-[8,8-bis[(Z)-oct-5-enoxy]octyl-(2-hydroxyethyl)amino]hexyl 4,4-dioctoxybutanoate?
The InChIKey is KZOUHBAARCFQOH-FOIMCPNXSA-N. The full InChI is InChI=1S/C52H101NO7/c1-5-9-13-17-25-34-46-57-51(58-47-35-26-18-14-10-6-2)38-30-22-21-23-31-41-53(43-44-54)42-32-24-29-33-45-56-50(55)39-40-52(59-48-36-27-19-15-11-7-3)60-49-37-28-20-16-12-8-4/h9-10,13-14,51-52,54H,5-8,11-12,15-49H2,1-4H3/b13-9-,14-10-.
What are the key properties of 6-[8,8-bis[(Z)-oct-5-enoxy]octyl-(2-hydroxyethyl)amino]hexyl 4,4-dioctoxybutanoate?
6-[8,8-bis[(Z)-oct-5-enoxy]octyl-(2-hydroxyethyl)amino]hexyl 4,4-dioctoxybutanoate has a molecular weight of 852.38 g/mol, XLogP of 14.22, 50 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8,8-bis[(Z)-oct-5-enoxy]octyl-(2-hydroxyethyl)amino]hexyl 4,4-dioctoxybutanoate is sourced from PubChem (CID 164552565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).