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

C71H139NO5 — CID 138296289

IUPAC[34-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-34-oxotetratriacontyl] octadecanoate
SMILESCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C71H139NO5/c1-3-5-7-9-11-13-15-17-36-41-45-49-53-57-61-65-71(76)77-66-62-58-54-50-46-42-38-35-33-31-29-27-25-23-21-19-20-22-24-26-28-30-32-34-37-40-44-48-52-56-60-64-70(75)72-68(67-73)69(74)63-59-55-51-47-43-39-18-16-14-12-10-8-6-4-2/h59,63,68-69,73-74H,3-58,60-62,64-67H2,1-2H3,(H,72,75)/b63-59+
InChIKeyXHVUJTKIFAGVOV-DTXRPLSRSA-N
MW1086.89 g/mol
LogP22.76
Rot. Bonds67

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

[34-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-34-oxotetratriacontyl] octadecanoate (PubChem CID 138296289) has the molecular formula C71H139NO5 and a molecular weight of 1086.89 g/mol. Its IUPAC name is [34-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-34-oxotetratriacontyl] octadecanoate.

Molecular Properties

Compound Name[34-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-34-oxotetratriacontyl] octadecanoate
PubChem CID138296289
Molecular FormulaC71H139NO5
Molecular Weight1086.89 g/mol
Exact Mass1086.07
IUPAC Name[34-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-34-oxotetratriacontyl] octadecanoate
SMILESCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C71H139NO5/c1-3-5-7-9-11-13-15-17-36-41-45-49-53-57-61-65-71(76)77-66-62-58-54-50-46-42-38-35-33-31-29-27-25-23-21-19-20-22-24-26-28-30-32-34-37-40-44-48-52-56-60-64-70(75)72-68(67-73)69(74)63-59-55-51-47-43-39-18-16-14-12-10-8-6-4-2/h59,63,68-69,73-74H,3-58,60-62,64-67H2,1-2H3,(H,72,75)/b63-59+
InChIKeyXHVUJTKIFAGVOV-DTXRPLSRSA-N
XLogP22.76
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds67
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001086.89
LogP ≤ 522.76
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-dihydroxynonadec-4-en-2-yl]amino]-34-oxotetratriacontyl] octadecanoate with MolForge

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Launch Full Analysis

Related Compounds

[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
[34-[[(E)-1,3-dihydroxytetradec-4-en-2-yl]amino]-34-oxotetratriacontyl] hexadecanoate
CID 138236303

Frequently Asked Questions

What is the IUPAC name of [34-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-34-oxotetratriacontyl] octadecanoate?
The IUPAC name of [34-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-34-oxotetratriacontyl] octadecanoate (CID 138296289) is [34-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-34-oxotetratriacontyl] octadecanoate.
What is the SMILES notation for [34-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-34-oxotetratriacontyl] octadecanoate?
The canonical SMILES for [34-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-34-oxotetratriacontyl] octadecanoate is CCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [34-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-34-oxotetratriacontyl] octadecanoate?
The InChIKey is XHVUJTKIFAGVOV-DTXRPLSRSA-N. The full InChI is InChI=1S/C71H139NO5/c1-3-5-7-9-11-13-15-17-36-41-45-49-53-57-61-65-71(76)77-66-62-58-54-50-46-42-38-35-33-31-29-27-25-23-21-19-20-22-24-26-28-30-32-34-37-40-44-48-52-56-60-64-70(75)72-68(67-73)69(74)63-59-55-51-47-43-39-18-16-14-12-10-8-6-4-2/h59,63,68-69,73-74H,3-58,60-62,64-67H2,1-2H3,(H,72,75)/b63-59+.
What are the key properties of [34-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-34-oxotetratriacontyl] octadecanoate?
[34-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-34-oxotetratriacontyl] octadecanoate has a molecular weight of 1086.89 g/mol, XLogP of 22.76, 67 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [34-[[(E)-1,3-dihydroxynonadec-4-en-2-yl]amino]-34-oxotetratriacontyl] octadecanoate is sourced from PubChem (CID 138296289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).