[2-[4-[2-hydroxyethyl(methyl)amino]butanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate

C46H85NO7 — CID 54424817

IUPAC[2-[4-[2-hydroxyethyl(methyl)amino]butanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCN(C)CCO
InChIInChI=1S/C46H85NO7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-44(49)52-41-43(54-46(51)37-34-38-47(3)39-40-48)42-53-45(50)36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,43,48H,4-17,22-42H2,1-3H3
InChIKeyWDINNMBUVNUSFJ-UHFFFAOYSA-N
MW764.19 g/mol
LogP11.76
Rot. Bonds41

About [2-[4-[2-hydroxyethyl(methyl)amino]butanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate

[2-[4-[2-hydroxyethyl(methyl)amino]butanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate (PubChem CID 54424817) has the molecular formula C46H85NO7 and a molecular weight of 764.19 g/mol. Its IUPAC name is [2-[4-[2-hydroxyethyl(methyl)amino]butanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate.

Molecular Properties

Compound Name[2-[4-[2-hydroxyethyl(methyl)amino]butanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate
PubChem CID54424817
Molecular FormulaC46H85NO7
Molecular Weight764.19 g/mol
Exact Mass763.63
IUPAC Name[2-[4-[2-hydroxyethyl(methyl)amino]butanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCN(C)CCO
InChIInChI=1S/C46H85NO7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-44(49)52-41-43(54-46(51)37-34-38-47(3)39-40-48)42-53-45(50)36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,43,48H,4-17,22-42H2,1-3H3
InChIKeyWDINNMBUVNUSFJ-UHFFFAOYSA-N
XLogP11.76
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds41
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.19
LogP ≤ 511.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[4-[2-hydroxyethyl(methyl)amino]butanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate with MolForge

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Related Compounds

2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl (E)-octadec-9-enoate;ethanol
CID 87876421
[2-nonadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] pentacosanoate
CID 165214447
[2-[(Z)-nonadec-9-enoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] tritriacontanoate
CID 165207426
[3-[(Z)-hexadec-7-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 138286797
[(2S)-2-heptadecanoyloxy-3-[(E)-hexadec-9-enoyl]oxypropyl] icosanoate
CID 134752700
[(2R)-2-[(Z)-nonadec-9-enoyl]oxy-3-octadecanoyloxypropyl] icosanoate
CID 56939971
[(2S)-1-icosanoyloxy-3-pentadecanoyloxypropan-2-yl] (Z)-tetracos-15-enoate
CID 131754491
[2-hexacosanoyloxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] heptacosanoate
CID 165202601
[(2S)-2-[(Z)-octadec-11-enoyl]oxy-3-tetradecanoyloxypropyl] (Z)-octadec-9-enoate
CID 131753483
[2-icosanoyloxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] docosanoate
CID 138237039
[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-henicos-11-enoyl]oxypropyl] nonacosanoate
CID 165273917
[2-[(Z)-hexadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-dotriacont-21-enoate
CID 165194567

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-hydroxyethyl(methyl)amino]butanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate?
The IUPAC name of [2-[4-[2-hydroxyethyl(methyl)amino]butanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate (CID 54424817) is [2-[4-[2-hydroxyethyl(methyl)amino]butanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate.
What is the SMILES notation for [2-[4-[2-hydroxyethyl(methyl)amino]butanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate?
The canonical SMILES for [2-[4-[2-hydroxyethyl(methyl)amino]butanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCN(C)CCO.
What is the InChIKey of [2-[4-[2-hydroxyethyl(methyl)amino]butanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate?
The InChIKey is WDINNMBUVNUSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H85NO7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-44(49)52-41-43(54-46(51)37-34-38-47(3)39-40-48)42-53-45(50)36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,43,48H,4-17,22-42H2,1-3H3.
What are the key properties of [2-[4-[2-hydroxyethyl(methyl)amino]butanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate?
[2-[4-[2-hydroxyethyl(methyl)amino]butanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate has a molecular weight of 764.19 g/mol, XLogP of 11.76, 41 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-hydroxyethyl(methyl)amino]butanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate is sourced from PubChem (CID 54424817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).