[(E)-oct-2-enyl] 8-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]octanoate

C44H81NO7 — CID 164552312

IUPAC[(E)-oct-2-enyl] 8-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]octanoate
SMILESCC/C=C\CCCCOC(CCC(=O)OCCCCCCN(CCO)CCCCCCCC(=O)OC/C=C/CCCCC)OCCCC/C=C\CC
InChIInChI=1S/C44H81NO7/c1-4-7-10-13-20-27-38-49-42(47)31-24-17-16-18-25-34-45(36-37-46)35-26-19-23-28-39-50-43(48)32-33-44(51-40-29-21-14-11-8-5-2)52-41-30-22-15-12-9-6-3/h8-9,11-12,20,27,44,46H,4-7,10,13-19,21-26,28-41H2,1-3H3/b11-8-,12-9-,27-20+
InChIKeyACDAGNRBIZKIFZ-AAEOPZDTSA-N
MW736.13 g/mol
LogP10.82
Rot. Bonds40

About [(E)-oct-2-enyl] 8-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]octanoate

[(E)-oct-2-enyl] 8-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]octanoate (PubChem CID 164552312) has the molecular formula C44H81NO7 and a molecular weight of 736.13 g/mol. Its IUPAC name is [(E)-oct-2-enyl] 8-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]octanoate.

Molecular Properties

Compound Name[(E)-oct-2-enyl] 8-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]octanoate
PubChem CID164552312
Molecular FormulaC44H81NO7
Molecular Weight736.13 g/mol
Exact Mass735.60
IUPAC Name[(E)-oct-2-enyl] 8-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]octanoate
SMILESCC/C=C\CCCCOC(CCC(=O)OCCCCCCN(CCO)CCCCCCCC(=O)OC/C=C/CCCCC)OCCCC/C=C\CC
InChIInChI=1S/C44H81NO7/c1-4-7-10-13-20-27-38-49-42(47)31-24-17-16-18-25-34-45(36-37-46)35-26-19-23-28-39-50-43(48)32-33-44(51-40-29-21-14-11-8-5-2)52-41-30-22-15-12-9-6-3/h8-9,11-12,20,27,44,46H,4-7,10,13-19,21-26,28-41H2,1-3H3/b11-8-,12-9-,27-20+
InChIKeyACDAGNRBIZKIFZ-AAEOPZDTSA-N
XLogP10.82
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.13
LogP ≤ 510.82
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 [(E)-oct-2-enyl] 8-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]octanoate with MolForge

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Related Compounds

[(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
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
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
10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate
CID 146464156
nonyl 8-[6-(4,4-dioctoxybutanoyloxy)hexyl-(3-hydroxypropyl)amino]octanoate
CID 164552688
2-[3-[4-hydroxybutyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
CID 171659001
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
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

Frequently Asked Questions

What is the IUPAC name of [(E)-oct-2-enyl] 8-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]octanoate?
The IUPAC name of [(E)-oct-2-enyl] 8-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]octanoate (CID 164552312) is [(E)-oct-2-enyl] 8-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]octanoate.
What is the SMILES notation for [(E)-oct-2-enyl] 8-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]octanoate?
The canonical SMILES for [(E)-oct-2-enyl] 8-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]octanoate is CC/C=C\CCCCOC(CCC(=O)OCCCCCCN(CCO)CCCCCCCC(=O)OC/C=C/CCCCC)OCCCC/C=C\CC.
What is the InChIKey of [(E)-oct-2-enyl] 8-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]octanoate?
The InChIKey is ACDAGNRBIZKIFZ-AAEOPZDTSA-N. The full InChI is InChI=1S/C44H81NO7/c1-4-7-10-13-20-27-38-49-42(47)31-24-17-16-18-25-34-45(36-37-46)35-26-19-23-28-39-50-43(48)32-33-44(51-40-29-21-14-11-8-5-2)52-41-30-22-15-12-9-6-3/h8-9,11-12,20,27,44,46H,4-7,10,13-19,21-26,28-41H2,1-3H3/b11-8-,12-9-,27-20+.
What are the key properties of [(E)-oct-2-enyl] 8-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]octanoate?
[(E)-oct-2-enyl] 8-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]octanoate has a molecular weight of 736.13 g/mol, XLogP of 10.82, 40 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-oct-2-enyl] 8-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]octanoate is sourced from PubChem (CID 164552312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).