[34-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-34-oxotetratriacontyl] docosanoate

C76H149NO5 — CID 138274601

IUPAC[34-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-34-oxotetratriacontyl] docosanoate
SMILESCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C76H149NO5/c1-3-5-7-9-11-13-15-17-19-20-34-38-42-46-50-54-58-62-66-70-76(81)82-71-67-63-59-55-51-47-43-39-36-33-31-29-27-25-23-21-22-24-26-28-30-32-35-37-41-45-49-53-57-61-65-69-75(80)77-73(72-78)74(79)68-64-60-56-52-48-44-40-18-16-14-12-10-8-6-4-2/h64,68,73-74,78-79H,3-63,65-67,69-72H2,1-2H3,(H,77,80)/b68-64+
InChIKeyUSCHYSKYJTYVRB-RXLQYJFXSA-N
MW1157.03 g/mol
LogP24.71
Rot. Bonds72

About [34-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-34-oxotetratriacontyl] docosanoate

[34-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-34-oxotetratriacontyl] docosanoate (PubChem CID 138274601) has the molecular formula C76H149NO5 and a molecular weight of 1157.03 g/mol. Its IUPAC name is [34-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-34-oxotetratriacontyl] docosanoate.

Molecular Properties

Compound Name[34-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-34-oxotetratriacontyl] docosanoate
PubChem CID138274601
Molecular FormulaC76H149NO5
Molecular Weight1157.03 g/mol
Exact Mass1156.14
IUPAC Name[34-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-34-oxotetratriacontyl] docosanoate
SMILESCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C76H149NO5/c1-3-5-7-9-11-13-15-17-19-20-34-38-42-46-50-54-58-62-66-70-76(81)82-71-67-63-59-55-51-47-43-39-36-33-31-29-27-25-23-21-22-24-26-28-30-32-35-37-41-45-49-53-57-61-65-69-75(80)77-73(72-78)74(79)68-64-60-56-52-48-44-40-18-16-14-12-10-8-6-4-2/h64,68,73-74,78-79H,3-63,65-67,69-72H2,1-2H3,(H,77,80)/b68-64+
InChIKeyUSCHYSKYJTYVRB-RXLQYJFXSA-N
XLogP24.71
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds72
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001157.03
LogP ≤ 524.71
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'}

Analyze [34-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-34-oxotetratriacontyl] docosanoate with MolForge

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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 [34-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-34-oxotetratriacontyl] docosanoate?
The IUPAC name of [34-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-34-oxotetratriacontyl] docosanoate (CID 138274601) is [34-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-34-oxotetratriacontyl] docosanoate.
What is the SMILES notation for [34-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-34-oxotetratriacontyl] docosanoate?
The canonical SMILES for [34-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-34-oxotetratriacontyl] docosanoate is CCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [34-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-34-oxotetratriacontyl] docosanoate?
The InChIKey is USCHYSKYJTYVRB-RXLQYJFXSA-N. The full InChI is InChI=1S/C76H149NO5/c1-3-5-7-9-11-13-15-17-19-20-34-38-42-46-50-54-58-62-66-70-76(81)82-71-67-63-59-55-51-47-43-39-36-33-31-29-27-25-23-21-22-24-26-28-30-32-35-37-41-45-49-53-57-61-65-69-75(80)77-73(72-78)74(79)68-64-60-56-52-48-44-40-18-16-14-12-10-8-6-4-2/h64,68,73-74,78-79H,3-63,65-67,69-72H2,1-2H3,(H,77,80)/b68-64+.
What are the key properties of [34-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-34-oxotetratriacontyl] docosanoate?
[34-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-34-oxotetratriacontyl] docosanoate has a molecular weight of 1157.03 g/mol, XLogP of 24.71, 72 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [34-[[(E)-1,3-dihydroxyicos-4-en-2-yl]amino]-34-oxotetratriacontyl] docosanoate is sourced from PubChem (CID 138274601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).