[(9Z,12Z)-octadeca-9,12-dienyl] 3-[3-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]propoxy]propanoate

C57H104N2O7 — CID 168858023

IUPAC[(9Z,12Z)-octadeca-9,12-dienyl] 3-[3-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]propoxy]propanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CCOCC(CN(C)CCN(CCO)C1CCCCCC1)OCCC(=O)OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C57H104N2O7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-34-38-48-65-56(61)42-50-63-53-55(52-58(3)44-45-59(46-47-60)54-40-36-32-33-37-41-54)64-51-43-57(62)66-49-39-35-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,54-55,60H,4-11,16-17,22-53H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyVDXFTGHVLHSUAO-QYCRHRGJSA-N
MW929.47 g/mol
LogP13.83
Rot. Bonds47

About [(9Z,12Z)-octadeca-9,12-dienyl] 3-[3-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]propoxy]propanoate

[(9Z,12Z)-octadeca-9,12-dienyl] 3-[3-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]propoxy]propanoate (PubChem CID 168858023) has the molecular formula C57H104N2O7 and a molecular weight of 929.47 g/mol. Its IUPAC name is [(9Z,12Z)-octadeca-9,12-dienyl] 3-[3-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]propoxy]propanoate.

Molecular Properties

Compound Name[(9Z,12Z)-octadeca-9,12-dienyl] 3-[3-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]propoxy]propanoate
PubChem CID168858023
Molecular FormulaC57H104N2O7
Molecular Weight929.47 g/mol
Exact Mass928.78
IUPAC Name[(9Z,12Z)-octadeca-9,12-dienyl] 3-[3-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]propoxy]propanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CCOCC(CN(C)CCN(CCO)C1CCCCCC1)OCCC(=O)OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C57H104N2O7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-34-38-48-65-56(61)42-50-63-53-55(52-58(3)44-45-59(46-47-60)54-40-36-32-33-37-41-54)64-51-43-57(62)66-49-39-35-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,54-55,60H,4-11,16-17,22-53H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyVDXFTGHVLHSUAO-QYCRHRGJSA-N
XLogP13.83
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds47
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.47
LogP ≤ 513.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(9Z,12Z)-octadeca-9,12-dienyl] 3-[3-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]propoxy]propanoate with MolForge

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Related Compounds

2-[cyclobutyl-[2-[2,3-didodecoxypropyl(methyl)amino]ethyl]amino]ethanol
CID 168857916
2-octyldecyl 3-[3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-(2-octyldecylamino)-3-oxopropoxy]propoxy]propanoate
CID 168858029
decyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-tetradecoxypropyl)amino]hexanoate
CID 168857997
3-[3-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-(2-octyldecylamino)-3-oxopropoxy]propoxy]-N-(2-octyldecyl)propanamide
CID 168857878
2-hexyldecyl 6-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-hexoxypropyl)amino]hexanoate
CID 168858081
2,3-bis(octadec-9-enoxy)propyl 3-(dimethylamino)propanoate
CID 54294856
[2-[5-[cyclohexyl-[2-[2-hydroxyethyl(methyl)amino]ethyl]amino]pentanoyloxymethyl]-3-(6,6-didecoxyhexanoyloxy)propyl] 6,6-didecoxyhexanoate
CID 177227006
[(Z)-2-[(Z)-dec-4-enyl]dodec-6-enyl] 6-[2-[cyclohexyl-[6-[(Z)-2-[(Z)-dec-4-enyl]dodec-6-enoxy]-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317376
2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
CID 123369708
[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131763485
[(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-octadecoxypropyl] docosanoate
CID 131757837
[(2S)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-octadecoxypropyl] tetracosanoate
CID 131758558

Frequently Asked Questions

What is the IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] 3-[3-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]propoxy]propanoate?
The IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] 3-[3-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]propoxy]propanoate (CID 168858023) is [(9Z,12Z)-octadeca-9,12-dienyl] 3-[3-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]propoxy]propanoate.
What is the SMILES notation for [(9Z,12Z)-octadeca-9,12-dienyl] 3-[3-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]propoxy]propanoate?
The canonical SMILES for [(9Z,12Z)-octadeca-9,12-dienyl] 3-[3-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]propoxy]propanoate is CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CCOCC(CN(C)CCN(CCO)C1CCCCCC1)OCCC(=O)OCCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of [(9Z,12Z)-octadeca-9,12-dienyl] 3-[3-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]propoxy]propanoate?
The InChIKey is VDXFTGHVLHSUAO-QYCRHRGJSA-N. The full InChI is InChI=1S/C57H104N2O7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-34-38-48-65-56(61)42-50-63-53-55(52-58(3)44-45-59(46-47-60)54-40-36-32-33-37-41-54)64-51-43-57(62)66-49-39-35-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,54-55,60H,4-11,16-17,22-53H2,1-3H3/b14-12-,15-13-,20-18-,21-19-.
What are the key properties of [(9Z,12Z)-octadeca-9,12-dienyl] 3-[3-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]propoxy]propanoate?
[(9Z,12Z)-octadeca-9,12-dienyl] 3-[3-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]propoxy]propanoate has a molecular weight of 929.47 g/mol, XLogP of 13.83, 47 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,12Z)-octadeca-9,12-dienyl] 3-[3-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-methylamino]-2-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]propoxy]propanoate is sourced from PubChem (CID 168858023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).