N-(2-hydroxyoctadecyl)-17-oxotetratriaconta-25,28-dienamide

C52H99NO3 — CID 54549112

IUPACN-(2-hydroxyoctadecyl)-17-oxotetratriaconta-25,28-dienamide
SMILESCCCCCC=CCC=CCCCCCCCC(=O)CCCCCCCCCCCCCCCC(=O)NCC(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C52H99NO3/c1-3-5-7-9-11-13-15-17-19-22-25-29-33-37-41-45-50(54)46-42-38-34-30-26-23-20-24-28-32-36-40-44-48-52(56)53-49-51(55)47-43-39-35-31-27-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,51,55H,3-10,12,14-16,18,20-49H2,1-2H3,(H,53,56)
InChIKeyZIQTVAOJQJMDAS-UHFFFAOYSA-N
MW786.37 g/mol
LogP16.57
Rot. Bonds47

About N-(2-hydroxyoctadecyl)-17-oxotetratriaconta-25,28-dienamide

N-(2-hydroxyoctadecyl)-17-oxotetratriaconta-25,28-dienamide (PubChem CID 54549112) has the molecular formula C52H99NO3 and a molecular weight of 786.37 g/mol. Its IUPAC name is N-(2-hydroxyoctadecyl)-17-oxotetratriaconta-25,28-dienamide.

Molecular Properties

Compound NameN-(2-hydroxyoctadecyl)-17-oxotetratriaconta-25,28-dienamide
PubChem CID54549112
Molecular FormulaC52H99NO3
Molecular Weight786.37 g/mol
Exact Mass785.76
IUPAC NameN-(2-hydroxyoctadecyl)-17-oxotetratriaconta-25,28-dienamide
SMILESCCCCCC=CCC=CCCCCCCCC(=O)CCCCCCCCCCCCCCCC(=O)NCC(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C52H99NO3/c1-3-5-7-9-11-13-15-17-19-22-25-29-33-37-41-45-50(54)46-42-38-34-30-26-23-20-24-28-32-36-40-44-48-52(56)53-49-51(55)47-43-39-35-31-27-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,51,55H,3-10,12,14-16,18,20-49H2,1-2H3,(H,53,56)
InChIKeyZIQTVAOJQJMDAS-UHFFFAOYSA-N
XLogP16.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds47
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.37
LogP ≤ 516.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-hydroxyoctadecyl)-17-oxooctatriacont-29-enamide
CID 54094491
N-[(2S)-2-hydroxyoctadecyl]-31-oxodopentacont-43-enamide
CID 57306980
(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-ol;(6Z,9Z,27Z,30Z)-hexatriaconta-6,9,27,30-tetraen-18-one
CID 158497587
(9Z,12Z)-N-(3-amino-2-hydroxypropyl)octadeca-9,12-dienamide
CID 135070978
12-hydroxy-N-[2-hydroxy-3-(12-hydroxyoctadec-9-enoylamino)propyl]octadec-9-enamide
CID 54253409
12-hydroxy-N-(2-hydroxyhexyl)octadecanamide
CID 22735081
(Z)-N-(2,3-dihydroxypropyl)docos-13-enamide
CID 53321377
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
hexacosa-17,20-dien-9-one
CID 163047379
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
(12R)-12-hydroxy-N-(2-hydroxypropyl)octadec-9-enamide
CID 54105430
(7R,9Z,26Z,29R)-7,29-dihydroxypentatriaconta-9,26-dien-18-one
CID 166138272

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyoctadecyl)-17-oxotetratriaconta-25,28-dienamide?
The IUPAC name of N-(2-hydroxyoctadecyl)-17-oxotetratriaconta-25,28-dienamide (CID 54549112) is N-(2-hydroxyoctadecyl)-17-oxotetratriaconta-25,28-dienamide.
What is the SMILES notation for N-(2-hydroxyoctadecyl)-17-oxotetratriaconta-25,28-dienamide?
The canonical SMILES for N-(2-hydroxyoctadecyl)-17-oxotetratriaconta-25,28-dienamide is CCCCCC=CCC=CCCCCCCCC(=O)CCCCCCCCCCCCCCCC(=O)NCC(O)CCCCCCCCCCCCCCCC.
What is the InChIKey of N-(2-hydroxyoctadecyl)-17-oxotetratriaconta-25,28-dienamide?
The InChIKey is ZIQTVAOJQJMDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H99NO3/c1-3-5-7-9-11-13-15-17-19-22-25-29-33-37-41-45-50(54)46-42-38-34-30-26-23-20-24-28-32-36-40-44-48-52(56)53-49-51(55)47-43-39-35-31-27-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,51,55H,3-10,12,14-16,18,20-49H2,1-2H3,(H,53,56).
What are the key properties of N-(2-hydroxyoctadecyl)-17-oxotetratriaconta-25,28-dienamide?
N-(2-hydroxyoctadecyl)-17-oxotetratriaconta-25,28-dienamide has a molecular weight of 786.37 g/mol, XLogP of 16.57, 47 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyoctadecyl)-17-oxotetratriaconta-25,28-dienamide is sourced from PubChem (CID 54549112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).