N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]heptacosanamide

C47H93NO4 — CID 138181626

IUPACN-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]heptacosanamide
SMILESCCCCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H93NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-46(51)48-44(43-49)47(52)45(50)41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h33,35,44-45,47,49-50,52H,3-32,34,36-43H2,1-2H3,(H,48,51)/b35-33+
InChIKeyIWCAELSIYLPVHM-LAPDZXRHSA-N
MW736.26 g/mol
LogP13.61
Rot. Bonds43

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

N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]heptacosanamide (PubChem CID 138181626) has the molecular formula C47H93NO4 and a molecular weight of 736.26 g/mol. Its IUPAC name is N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]heptacosanamide.

Molecular Properties

Compound NameN-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]heptacosanamide
PubChem CID138181626
Molecular FormulaC47H93NO4
Molecular Weight736.26 g/mol
Exact Mass735.71
IUPAC NameN-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]heptacosanamide
SMILESCCCCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H93NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-46(51)48-44(43-49)47(52)45(50)41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h33,35,44-45,47,49-50,52H,3-32,34,36-43H2,1-2H3,(H,48,51)/b35-33+
InChIKeyIWCAELSIYLPVHM-LAPDZXRHSA-N
XLogP13.61
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds43
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.26
LogP ≤ 513.61
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-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
(Z)-N-[(E)-1,3,4-trihydroxypentacos-8-en-2-yl]henicos-9-enamide
CID 138121617

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]heptacosanamide?
The IUPAC name of N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]heptacosanamide (CID 138181626) is N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]heptacosanamide.
What is the SMILES notation for N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]heptacosanamide?
The canonical SMILES for N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]heptacosanamide is CCCCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]heptacosanamide?
The InChIKey is IWCAELSIYLPVHM-LAPDZXRHSA-N. The full InChI is InChI=1S/C47H93NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-46(51)48-44(43-49)47(52)45(50)41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h33,35,44-45,47,49-50,52H,3-32,34,36-43H2,1-2H3,(H,48,51)/b35-33+.
What are the key properties of N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]heptacosanamide?
N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]heptacosanamide has a molecular weight of 736.26 g/mol, XLogP of 13.61, 43 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-trihydroxyicos-8-en-2-yl]heptacosanamide is sourced from PubChem (CID 138181626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).