[22-[[(E)-1,3-dihydroxytetracos-4-en-2-yl]amino]-22-oxodocosyl] hexadecanoate

C62H121NO5 — CID 138268359

IUPAC[22-[[(E)-1,3-dihydroxytetracos-4-en-2-yl]amino]-22-oxodocosyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C62H121NO5/c1-3-5-7-9-11-13-15-17-18-19-21-24-27-31-34-38-42-46-50-54-60(65)59(58-64)63-61(66)55-51-47-43-39-35-32-28-25-22-20-23-26-29-33-37-41-45-49-53-57-68-62(67)56-52-48-44-40-36-30-16-14-12-10-8-6-4-2/h50,54,59-60,64-65H,3-49,51-53,55-58H2,1-2H3,(H,63,66)/b54-50+
InChIKeyTYULEBCXGBTWEV-MKQNGCLQSA-N
MW960.65 g/mol
LogP19.25
Rot. Bonds58

About [22-[[(E)-1,3-dihydroxytetracos-4-en-2-yl]amino]-22-oxodocosyl] hexadecanoate

[22-[[(E)-1,3-dihydroxytetracos-4-en-2-yl]amino]-22-oxodocosyl] hexadecanoate (PubChem CID 138268359) has the molecular formula C62H121NO5 and a molecular weight of 960.65 g/mol. Its IUPAC name is [22-[[(E)-1,3-dihydroxytetracos-4-en-2-yl]amino]-22-oxodocosyl] hexadecanoate.

Molecular Properties

Compound Name[22-[[(E)-1,3-dihydroxytetracos-4-en-2-yl]amino]-22-oxodocosyl] hexadecanoate
PubChem CID138268359
Molecular FormulaC62H121NO5
Molecular Weight960.65 g/mol
Exact Mass959.92
IUPAC Name[22-[[(E)-1,3-dihydroxytetracos-4-en-2-yl]amino]-22-oxodocosyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C62H121NO5/c1-3-5-7-9-11-13-15-17-18-19-21-24-27-31-34-38-42-46-50-54-60(65)59(58-64)63-61(66)55-51-47-43-39-35-32-28-25-22-20-23-26-29-33-37-41-45-49-53-57-68-62(67)56-52-48-44-40-36-30-16-14-12-10-8-6-4-2/h50,54,59-60,64-65H,3-49,51-53,55-58H2,1-2H3,(H,63,66)/b54-50+
InChIKeyTYULEBCXGBTWEV-MKQNGCLQSA-N
XLogP19.25
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds58
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.65
LogP ≤ 519.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[34-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-34-oxotetratriacontyl] octadecanoate
CID 138296289
[36-[[(E)-1,3-dihydroxyheptadec-4-en-2-yl]amino]-36-oxohexatriacontyl] docosanoate
CID 138194034
[17-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-17-oxoheptadecyl] henicosanoate
CID 138194372
[40-[[(E)-1,3-dihydroxyhenicos-4-en-2-yl]amino]-40-oxotetracontyl] hexadecanoate
CID 138231042
[18-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-18-oxooctadecyl] heptadecanoate
CID 138226978
[13-[[(E)-1,3-dihydroxypentacos-4-en-2-yl]amino]-13-oxotridecyl] pentadecanoate
CID 138177670
[33-[[(E)-1,3-dihydroxypentadec-4-en-2-yl]amino]-33-oxotritriacontyl] docosanoate
CID 138283965
[16-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-16-oxohexadecyl] docosanoate
CID 138257224
[14-[[(E)-1,3-dihydroxytricos-4-en-2-yl]amino]-14-oxotetradecyl] tetradecanoate
CID 138132011
[23-[[(E)-1,3-dihydroxydocos-4-en-2-yl]amino]-23-oxotricosyl] pentadecanoate
CID 138183694
[30-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-30-oxotriacontyl] octadecanoate
CID 138225069
[32-[[(E)-1,3-dihydroxyhexadec-4-en-2-yl]amino]-32-oxodotriacontyl] tetradecanoate
CID 138218795

Frequently Asked Questions

What is the IUPAC name of [22-[[(E)-1,3-dihydroxytetracos-4-en-2-yl]amino]-22-oxodocosyl] hexadecanoate?
The IUPAC name of [22-[[(E)-1,3-dihydroxytetracos-4-en-2-yl]amino]-22-oxodocosyl] hexadecanoate (CID 138268359) is [22-[[(E)-1,3-dihydroxytetracos-4-en-2-yl]amino]-22-oxodocosyl] hexadecanoate.
What is the SMILES notation for [22-[[(E)-1,3-dihydroxytetracos-4-en-2-yl]amino]-22-oxodocosyl] hexadecanoate?
The canonical SMILES for [22-[[(E)-1,3-dihydroxytetracos-4-en-2-yl]amino]-22-oxodocosyl] hexadecanoate is CCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [22-[[(E)-1,3-dihydroxytetracos-4-en-2-yl]amino]-22-oxodocosyl] hexadecanoate?
The InChIKey is TYULEBCXGBTWEV-MKQNGCLQSA-N. The full InChI is InChI=1S/C62H121NO5/c1-3-5-7-9-11-13-15-17-18-19-21-24-27-31-34-38-42-46-50-54-60(65)59(58-64)63-61(66)55-51-47-43-39-35-32-28-25-22-20-23-26-29-33-37-41-45-49-53-57-68-62(67)56-52-48-44-40-36-30-16-14-12-10-8-6-4-2/h50,54,59-60,64-65H,3-49,51-53,55-58H2,1-2H3,(H,63,66)/b54-50+.
What are the key properties of [22-[[(E)-1,3-dihydroxytetracos-4-en-2-yl]amino]-22-oxodocosyl] hexadecanoate?
[22-[[(E)-1,3-dihydroxytetracos-4-en-2-yl]amino]-22-oxodocosyl] hexadecanoate has a molecular weight of 960.65 g/mol, XLogP of 19.25, 58 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [22-[[(E)-1,3-dihydroxytetracos-4-en-2-yl]amino]-22-oxodocosyl] hexadecanoate is sourced from PubChem (CID 138268359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).