4-[4-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]butyl-(2-hydroxyethyl)amino]butyl 4,4-bis[(Z)-oct-5-enoxy]butanoate

C50H91NO9 — CID 164552618

IUPAC4-[4-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]butyl-(2-hydroxyethyl)amino]butyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
SMILESCC/C=C\CCCCOC(CCC(=O)OCCCCN(CCO)CCCCOC(=O)CCC(OCCCC/C=C\CC)OCCCC/C=C\CC)OCCCC/C=C\CC
InChIInChI=1S/C50H91NO9/c1-5-9-13-17-21-27-43-57-49(58-44-28-22-18-14-10-6-2)35-33-47(53)55-41-31-25-37-51(39-40-52)38-26-32-42-56-48(54)34-36-50(59-45-29-23-19-15-11-7-3)60-46-30-24-20-16-12-8-4/h9-16,49-50,52H,5-8,17-46H2,1-4H3/b13-9-,14-10-,15-11-,16-12-
InChIKeyGOKFUEKMTRIRGO-NONDJZLBSA-N
MW850.28 g/mol
LogP11.75
Rot. Bonds46

About 4-[4-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]butyl-(2-hydroxyethyl)amino]butyl 4,4-bis[(Z)-oct-5-enoxy]butanoate

4-[4-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]butyl-(2-hydroxyethyl)amino]butyl 4,4-bis[(Z)-oct-5-enoxy]butanoate (PubChem CID 164552618) has the molecular formula C50H91NO9 and a molecular weight of 850.28 g/mol. Its IUPAC name is 4-[4-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]butyl-(2-hydroxyethyl)amino]butyl 4,4-bis[(Z)-oct-5-enoxy]butanoate.

Molecular Properties

Compound Name4-[4-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]butyl-(2-hydroxyethyl)amino]butyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
PubChem CID164552618
Molecular FormulaC50H91NO9
Molecular Weight850.28 g/mol
Exact Mass849.67
IUPAC Name4-[4-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]butyl-(2-hydroxyethyl)amino]butyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
SMILESCC/C=C\CCCCOC(CCC(=O)OCCCCN(CCO)CCCCOC(=O)CCC(OCCCC/C=C\CC)OCCCC/C=C\CC)OCCCC/C=C\CC
InChIInChI=1S/C50H91NO9/c1-5-9-13-17-21-27-43-57-49(58-44-28-22-18-14-10-6-2)35-33-47(53)55-41-31-25-37-51(39-40-52)38-26-32-42-56-48(54)34-36-50(59-45-29-23-19-15-11-7-3)60-46-30-24-20-16-12-8-4/h9-16,49-50,52H,5-8,17-46H2,1-4H3/b13-9-,14-10-,15-11-,16-12-
InChIKeyGOKFUEKMTRIRGO-NONDJZLBSA-N
XLogP11.75
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds46
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.28
LogP ≤ 511.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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-(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
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
[(Z)-non-2-enyl] 8-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-(3-hydroxypropyl)amino]octanoate
CID 164552330
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
7-[[(3Z)-3-amino-3-hydrazinylidenepropyl]-(7-methoxyheptyl)amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
CID 167145453
7-[7-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]heptyl-[2-(1-oxo-1,4-thiazinan-4-yl)ethyl]amino]heptyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
CID 164552305
2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
CID 171659001

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]butyl-(2-hydroxyethyl)amino]butyl 4,4-bis[(Z)-oct-5-enoxy]butanoate?
The IUPAC name of 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) is 4-[4-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]butyl-(2-hydroxyethyl)amino]butyl 4,4-bis[(Z)-oct-5-enoxy]butanoate.
What is the SMILES notation for 4-[4-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]butyl-(2-hydroxyethyl)amino]butyl 4,4-bis[(Z)-oct-5-enoxy]butanoate?
The canonical SMILES for 4-[4-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]butyl-(2-hydroxyethyl)amino]butyl 4,4-bis[(Z)-oct-5-enoxy]butanoate is CC/C=C\CCCCOC(CCC(=O)OCCCCN(CCO)CCCCOC(=O)CCC(OCCCC/C=C\CC)OCCCC/C=C\CC)OCCCC/C=C\CC.
What is the InChIKey of 4-[4-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]butyl-(2-hydroxyethyl)amino]butyl 4,4-bis[(Z)-oct-5-enoxy]butanoate?
The InChIKey is GOKFUEKMTRIRGO-NONDJZLBSA-N. The full InChI is InChI=1S/C50H91NO9/c1-5-9-13-17-21-27-43-57-49(58-44-28-22-18-14-10-6-2)35-33-47(53)55-41-31-25-37-51(39-40-52)38-26-32-42-56-48(54)34-36-50(59-45-29-23-19-15-11-7-3)60-46-30-24-20-16-12-8-4/h9-16,49-50,52H,5-8,17-46H2,1-4H3/b13-9-,14-10-,15-11-,16-12-.
What are the key properties of 4-[4-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]butyl-(2-hydroxyethyl)amino]butyl 4,4-bis[(Z)-oct-5-enoxy]butanoate?
4-[4-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]butyl-(2-hydroxyethyl)amino]butyl 4,4-bis[(Z)-oct-5-enoxy]butanoate has a molecular weight of 850.28 g/mol, XLogP of 11.75, 46 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]butyl-(2-hydroxyethyl)amino]butyl 4,4-bis[(Z)-oct-5-enoxy]butanoate is sourced from PubChem (CID 164552618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).