2-[docosanoyl-(2-hydroxy-3-octadecoxypropyl)amino]ethyl (9E,12E)-octadeca-9,12-dienoate

C63H121NO5 — CID 10197443

IUPAC2-[docosanoyl-(2-hydroxy-3-octadecoxypropyl)amino]ethyl (9E,12E)-octadeca-9,12-dienoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)OCCN(CC(O)COCCCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C63H121NO5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-36-39-42-45-48-51-54-62(66)64(56-58-69-63(67)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)59-61(65)60-68-57-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2/h18,21,27,33,61,65H,4-17,19-20,22-26,28-32,34-60H2,1-3H3/b21-18+,33-27+
InChIKeyVWFWJWWYNDJCPI-WZPOVHSHSA-N
MW972.66 g/mol
LogP19.63
Rot. Bonds58

About 2-[docosanoyl-(2-hydroxy-3-octadecoxypropyl)amino]ethyl (9E,12E)-octadeca-9,12-dienoate

2-[docosanoyl-(2-hydroxy-3-octadecoxypropyl)amino]ethyl (9E,12E)-octadeca-9,12-dienoate (PubChem CID 10197443) has the molecular formula C63H121NO5 and a molecular weight of 972.66 g/mol. Its IUPAC name is 2-[docosanoyl-(2-hydroxy-3-octadecoxypropyl)amino]ethyl (9E,12E)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name2-[docosanoyl-(2-hydroxy-3-octadecoxypropyl)amino]ethyl (9E,12E)-octadeca-9,12-dienoate
PubChem CID10197443
Molecular FormulaC63H121NO5
Molecular Weight972.66 g/mol
Exact Mass971.92
IUPAC Name2-[docosanoyl-(2-hydroxy-3-octadecoxypropyl)amino]ethyl (9E,12E)-octadeca-9,12-dienoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)OCCN(CC(O)COCCCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C63H121NO5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-36-39-42-45-48-51-54-62(66)64(56-58-69-63(67)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)59-61(65)60-68-57-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2/h18,21,27,33,61,65H,4-17,19-20,22-26,28-32,34-60H2,1-3H3/b21-18+,33-27+
InChIKeyVWFWJWWYNDJCPI-WZPOVHSHSA-N
XLogP19.63
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds58
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.66
LogP ≤ 519.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[docosanoyl-(2-hydroxy-3-octadecoxypropyl)amino]ethyl (9E,12E)-octadeca-9,12-dienoate with MolForge

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Related Compounds

2-[6-aminohexanoyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 88888759
2-[4-(dimethylamino)butanoyl-[2-[(8E,10E)-hexadeca-8,10-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 155015588
2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 14390041
2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
CID 123369708
tricosyl octadeca-9,12-dienoate
CID 162927514
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
tetradecyl octadeca-9,12-dienoate
CID 54019508
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
propyl icosa-8,11,14-trienoate
CID 54202296
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
3-ethoxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CID 87553019
(2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate
CID 54244514

Frequently Asked Questions

What is the IUPAC name of 2-[docosanoyl-(2-hydroxy-3-octadecoxypropyl)amino]ethyl (9E,12E)-octadeca-9,12-dienoate?
The IUPAC name of 2-[docosanoyl-(2-hydroxy-3-octadecoxypropyl)amino]ethyl (9E,12E)-octadeca-9,12-dienoate (CID 10197443) is 2-[docosanoyl-(2-hydroxy-3-octadecoxypropyl)amino]ethyl (9E,12E)-octadeca-9,12-dienoate.
What is the SMILES notation for 2-[docosanoyl-(2-hydroxy-3-octadecoxypropyl)amino]ethyl (9E,12E)-octadeca-9,12-dienoate?
The canonical SMILES for 2-[docosanoyl-(2-hydroxy-3-octadecoxypropyl)amino]ethyl (9E,12E)-octadeca-9,12-dienoate is CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCCN(CC(O)COCCCCCCCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[docosanoyl-(2-hydroxy-3-octadecoxypropyl)amino]ethyl (9E,12E)-octadeca-9,12-dienoate?
The InChIKey is VWFWJWWYNDJCPI-WZPOVHSHSA-N. The full InChI is InChI=1S/C63H121NO5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-36-39-42-45-48-51-54-62(66)64(56-58-69-63(67)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)59-61(65)60-68-57-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2/h18,21,27,33,61,65H,4-17,19-20,22-26,28-32,34-60H2,1-3H3/b21-18+,33-27+.
What are the key properties of 2-[docosanoyl-(2-hydroxy-3-octadecoxypropyl)amino]ethyl (9E,12E)-octadeca-9,12-dienoate?
2-[docosanoyl-(2-hydroxy-3-octadecoxypropyl)amino]ethyl (9E,12E)-octadeca-9,12-dienoate has a molecular weight of 972.66 g/mol, XLogP of 19.63, 58 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[docosanoyl-(2-hydroxy-3-octadecoxypropyl)amino]ethyl (9E,12E)-octadeca-9,12-dienoate is sourced from PubChem (CID 10197443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).