[(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 3-(diethylamino)propanoate

C48H89NO3 — CID 146502966

IUPAC[(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 3-(diethylamino)propanoate
SMILESCCCCCC=CCC=CCCCCCCCCC(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCOC(=O)CCN(CC)CC
InChIInChI=1S/C48H89NO3/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42-48(51,44-39-40-46-52-47(50)41-45-49(7-3)8-4)43-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h15-18,21-24,51H,5-14,19-20,25-46H2,1-4H3/b17-15-,18-16?,23-21-,24-22?
InChIKeyLJYDAKQDEUREQP-STVVEGHUSA-N
MW728.24 g/mol
LogP14.57
Rot. Bonds40

About [(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 3-(diethylamino)propanoate

[(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 3-(diethylamino)propanoate (PubChem CID 146502966) has the molecular formula C48H89NO3 and a molecular weight of 728.24 g/mol. Its IUPAC name is [(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 3-(diethylamino)propanoate.

Molecular Properties

Compound Name[(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 3-(diethylamino)propanoate
PubChem CID146502966
Molecular FormulaC48H89NO3
Molecular Weight728.24 g/mol
Exact Mass727.68
IUPAC Name[(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 3-(diethylamino)propanoate
SMILESCCCCCC=CCC=CCCCCCCCCC(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCOC(=O)CCN(CC)CC
InChIInChI=1S/C48H89NO3/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42-48(51,44-39-40-46-52-47(50)41-45-49(7-3)8-4)43-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h15-18,21-24,51H,5-14,19-20,25-46H2,1-4H3/b17-15-,18-16?,23-21-,24-22?
InChIKeyLJYDAKQDEUREQP-STVVEGHUSA-N
XLogP14.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.24
LogP ≤ 514.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 3-(diethylamino)propanoate with MolForge

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Related Compounds

[(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 3-(dimethylamino)propanoate
CID 142497088
henicosyl icosa-5,8,11,14-tetraenoate
CID 174050726
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
[(9Z,12Z)-octadeca-9,12-dienyl] butanoate
CID 171634322
tricosyl octadeca-9,12-dienoate
CID 162927514
tetradecyl octadeca-9,12-dienoate
CID 54019508
[(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 91750339
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 6437641
2-[3-[3-(diethylamino)propyl-[(9Z,12Z)-octadeca-9,12-dienyl]amino]propanoyloxy]ethyl 2-octyldecanoate
CID 171658680
2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 14390041

Frequently Asked Questions

What is the IUPAC name of [(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 3-(diethylamino)propanoate?
The IUPAC name of [(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 3-(diethylamino)propanoate (CID 146502966) is [(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 3-(diethylamino)propanoate.
What is the SMILES notation for [(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 3-(diethylamino)propanoate?
The canonical SMILES for [(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 3-(diethylamino)propanoate is CCCCCC=CCC=CCCCCCCCCC(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCOC(=O)CCN(CC)CC.
What is the InChIKey of [(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 3-(diethylamino)propanoate?
The InChIKey is LJYDAKQDEUREQP-STVVEGHUSA-N. The full InChI is InChI=1S/C48H89NO3/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42-48(51,44-39-40-46-52-47(50)41-45-49(7-3)8-4)43-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h15-18,21-24,51H,5-14,19-20,25-46H2,1-4H3/b17-15-,18-16?,23-21-,24-22?.
What are the key properties of [(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 3-(diethylamino)propanoate?
[(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 3-(diethylamino)propanoate has a molecular weight of 728.24 g/mol, XLogP of 14.57, 40 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 3-(diethylamino)propanoate is sourced from PubChem (CID 146502966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).