N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]nonacosanamide

C59H117NO4 — CID 138315416

IUPACN-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]nonacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H117NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-32-34-36-38-40-42-44-46-48-50-52-54-58(63)60-56(55-61)59(64)57(62)53-51-49-47-45-43-41-39-37-35-33-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45,47,56-57,59,61-62,64H,3-44,46,48-55H2,1-2H3,(H,60,63)/b47-45+
InChIKeyZOYGKSLPUUIXTB-LIIAXHHNSA-N
MW904.59 g/mol
LogP18.29
Rot. Bonds55

About N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]nonacosanamide

N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]nonacosanamide (PubChem CID 138315416) has the molecular formula C59H117NO4 and a molecular weight of 904.59 g/mol. Its IUPAC name is N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]nonacosanamide.

Molecular Properties

Compound NameN-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]nonacosanamide
PubChem CID138315416
Molecular FormulaC59H117NO4
Molecular Weight904.59 g/mol
Exact Mass903.90
IUPAC NameN-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]nonacosanamide
SMILESCCCCCCCCCCCCCCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H117NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-32-34-36-38-40-42-44-46-48-50-52-54-58(63)60-56(55-61)59(64)57(62)53-51-49-47-45-43-41-39-37-35-33-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45,47,56-57,59,61-62,64H,3-44,46,48-55H2,1-2H3,(H,60,63)/b47-45+
InChIKeyZOYGKSLPUUIXTB-LIIAXHHNSA-N
XLogP18.29
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds55
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.59
LogP ≤ 518.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

N-[(E)-1,3,4-trihydroxynonadec-8-en-2-yl]hexatriacontanamide
CID 138310462
N-[(E)-1,3,4-trihydroxyhenicos-8-en-2-yl]tritriacontanamide
CID 138291467
N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]pentacosanamide
CID 138261847
N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octacosanamide
CID 138311240
N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]nonacosanamide
CID 138266125
(Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dotriacont-17-enamide
CID 138227037
(Z)-N-[(E)-1,3,4-trihydroxypentadec-8-en-2-yl]icos-11-enamide
CID 138288194
N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]heptacosanamide
CID 138181626
N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]heptadecanamide
CID 138140733
(Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexacos-11-enamide
CID 138211500
N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octatriacontanamide
CID 138126219
(Z)-N-[(E)-1,3,4-trihydroxyhexadec-8-en-2-yl]triacont-15-enamide
CID 138143874

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]nonacosanamide?
The IUPAC name of N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]nonacosanamide (CID 138315416) is N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]nonacosanamide.
What is the SMILES notation for N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]nonacosanamide?
The canonical SMILES for N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]nonacosanamide is CCCCCCCCCCCCCCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]nonacosanamide?
The InChIKey is ZOYGKSLPUUIXTB-LIIAXHHNSA-N. The full InChI is InChI=1S/C59H117NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-32-34-36-38-40-42-44-46-48-50-52-54-58(63)60-56(55-61)59(64)57(62)53-51-49-47-45-43-41-39-37-35-33-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45,47,56-57,59,61-62,64H,3-44,46,48-55H2,1-2H3,(H,60,63)/b47-45+.
What are the key properties of N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]nonacosanamide?
N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]nonacosanamide has a molecular weight of 904.59 g/mol, XLogP of 18.29, 55 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]nonacosanamide is sourced from PubChem (CID 138315416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).