[2-[3-[3-[1,3-di(octanoyloxy)propan-2-yloxy]propyl-(2-hydroxyethyl)amino]propoxy]-3-octanoyloxypropyl] octanoate

C46H87NO11 — CID 171749608

IUPAC[2-[3-[3-[1,3-di(octanoyloxy)propan-2-yloxy]propyl-(2-hydroxyethyl)amino]propoxy]-3-octanoyloxypropyl] octanoate
SMILESCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OCCCN(CCO)CCCOC(COC(=O)CCCCCCC)COC(=O)CCCCCCC
InChIInChI=1S/C46H87NO11/c1-5-9-13-17-21-27-43(49)55-37-41(38-56-44(50)28-22-18-14-10-6-2)53-35-25-31-47(33-34-48)32-26-36-54-42(39-57-45(51)29-23-19-15-11-7-3)40-58-46(52)30-24-20-16-12-8-4/h41-42,48H,5-40H2,1-4H3
InChIKeyVOQVEMVXWGRKJO-UHFFFAOYSA-N
MW830.20 g/mol
LogP9.45
Rot. Bonds44

About [2-[3-[3-[1,3-di(octanoyloxy)propan-2-yloxy]propyl-(2-hydroxyethyl)amino]propoxy]-3-octanoyloxypropyl] octanoate

[2-[3-[3-[1,3-di(octanoyloxy)propan-2-yloxy]propyl-(2-hydroxyethyl)amino]propoxy]-3-octanoyloxypropyl] octanoate (PubChem CID 171749608) has the molecular formula C46H87NO11 and a molecular weight of 830.20 g/mol. Its IUPAC name is [2-[3-[3-[1,3-di(octanoyloxy)propan-2-yloxy]propyl-(2-hydroxyethyl)amino]propoxy]-3-octanoyloxypropyl] octanoate.

Molecular Properties

Compound Name[2-[3-[3-[1,3-di(octanoyloxy)propan-2-yloxy]propyl-(2-hydroxyethyl)amino]propoxy]-3-octanoyloxypropyl] octanoate
PubChem CID171749608
Molecular FormulaC46H87NO11
Molecular Weight830.20 g/mol
Exact Mass829.63
IUPAC Name[2-[3-[3-[1,3-di(octanoyloxy)propan-2-yloxy]propyl-(2-hydroxyethyl)amino]propoxy]-3-octanoyloxypropyl] octanoate
SMILESCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OCCCN(CCO)CCCOC(COC(=O)CCCCCCC)COC(=O)CCCCCCC
InChIInChI=1S/C46H87NO11/c1-5-9-13-17-21-27-43(49)55-37-41(38-56-44(50)28-22-18-14-10-6-2)53-35-25-31-47(33-34-48)32-26-36-54-42(39-57-45(51)29-23-19-15-11-7-3)40-58-46(52)30-24-20-16-12-8-4/h41-42,48H,5-40H2,1-4H3
InChIKeyVOQVEMVXWGRKJO-UHFFFAOYSA-N
XLogP9.45
TPSA147.13 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds44
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.20
LogP ≤ 59.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-octadecoxy-3-tetradecanoyloxypropyl] icosanoate
CID 131754071
(2-octadecoxy-3-tetracosanoyloxypropyl) tetracosanoate
CID 131758543
2,3-didecoxypropyl decanoate
CID 87344729
undecyl 6-[hexadecyl(2-hydroxyethyl)amino]hexanoate
CID 163381111
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
10-[8,8-dioctoxyoctyl(2-hydroxyethyl)amino]decyl heptanoate
CID 146464156
nonyl 8-[2-hydroxyethyl(propyl)amino]octanoate
CID 166923357
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302
[(2S)-3-[(Z)-docos-13-enoyl]oxy-2-octadecoxypropyl] tetracosanoate
CID 131758550
[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] (Z)-docos-13-enoate
CID 131759868
8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate
CID 176748587
[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (Z)-hexadec-9-enoate
CID 131754926

Frequently Asked Questions

What is the IUPAC name of [2-[3-[3-[1,3-di(octanoyloxy)propan-2-yloxy]propyl-(2-hydroxyethyl)amino]propoxy]-3-octanoyloxypropyl] octanoate?
The IUPAC name of [2-[3-[3-[1,3-di(octanoyloxy)propan-2-yloxy]propyl-(2-hydroxyethyl)amino]propoxy]-3-octanoyloxypropyl] octanoate (CID 171749608) is [2-[3-[3-[1,3-di(octanoyloxy)propan-2-yloxy]propyl-(2-hydroxyethyl)amino]propoxy]-3-octanoyloxypropyl] octanoate.
What is the SMILES notation for [2-[3-[3-[1,3-di(octanoyloxy)propan-2-yloxy]propyl-(2-hydroxyethyl)amino]propoxy]-3-octanoyloxypropyl] octanoate?
The canonical SMILES for [2-[3-[3-[1,3-di(octanoyloxy)propan-2-yloxy]propyl-(2-hydroxyethyl)amino]propoxy]-3-octanoyloxypropyl] octanoate is CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OCCCN(CCO)CCCOC(COC(=O)CCCCCCC)COC(=O)CCCCCCC.
What is the InChIKey of [2-[3-[3-[1,3-di(octanoyloxy)propan-2-yloxy]propyl-(2-hydroxyethyl)amino]propoxy]-3-octanoyloxypropyl] octanoate?
The InChIKey is VOQVEMVXWGRKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H87NO11/c1-5-9-13-17-21-27-43(49)55-37-41(38-56-44(50)28-22-18-14-10-6-2)53-35-25-31-47(33-34-48)32-26-36-54-42(39-57-45(51)29-23-19-15-11-7-3)40-58-46(52)30-24-20-16-12-8-4/h41-42,48H,5-40H2,1-4H3.
What are the key properties of [2-[3-[3-[1,3-di(octanoyloxy)propan-2-yloxy]propyl-(2-hydroxyethyl)amino]propoxy]-3-octanoyloxypropyl] octanoate?
[2-[3-[3-[1,3-di(octanoyloxy)propan-2-yloxy]propyl-(2-hydroxyethyl)amino]propoxy]-3-octanoyloxypropyl] octanoate has a molecular weight of 830.20 g/mol, XLogP of 9.45, 44 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[3-[1,3-di(octanoyloxy)propan-2-yloxy]propyl-(2-hydroxyethyl)amino]propoxy]-3-octanoyloxypropyl] octanoate is sourced from PubChem (CID 171749608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).