N-(2-hydroxyoctadecyl)-17-oxooctatriacont-29-enamide

C56H109NO3 — CID 54094491

IUPACN-(2-hydroxyoctadecyl)-17-oxooctatriacont-29-enamide
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCC(=O)NCC(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C56H109NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-26-29-33-37-41-45-49-54(58)50-46-42-38-34-30-27-24-28-32-36-40-44-48-52-56(60)57-53-55(59)51-47-43-39-35-31-25-18-16-14-12-10-8-6-4-2/h17,19,55,59H,3-16,18,20-53H2,1-2H3,(H,57,60)
InChIKeyMWDPDRPZVJUAML-UHFFFAOYSA-N
MW844.49 g/mol
LogP18.35
Rot. Bonds52

About N-(2-hydroxyoctadecyl)-17-oxooctatriacont-29-enamide

N-(2-hydroxyoctadecyl)-17-oxooctatriacont-29-enamide (PubChem CID 54094491) has the molecular formula C56H109NO3 and a molecular weight of 844.49 g/mol. Its IUPAC name is N-(2-hydroxyoctadecyl)-17-oxooctatriacont-29-enamide.

Molecular Properties

Compound NameN-(2-hydroxyoctadecyl)-17-oxooctatriacont-29-enamide
PubChem CID54094491
Molecular FormulaC56H109NO3
Molecular Weight844.49 g/mol
Exact Mass843.84
IUPAC NameN-(2-hydroxyoctadecyl)-17-oxooctatriacont-29-enamide
SMILESCCCCCCCCC=CCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCC(=O)NCC(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C56H109NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-26-29-33-37-41-45-49-54(58)50-46-42-38-34-30-27-24-28-32-36-40-44-48-52-56(60)57-53-55(59)51-47-43-39-35-31-25-18-16-14-12-10-8-6-4-2/h17,19,55,59H,3-16,18,20-53H2,1-2H3,(H,57,60)
InChIKeyMWDPDRPZVJUAML-UHFFFAOYSA-N
XLogP18.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds52
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.49
LogP ≤ 518.35
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'}

Analyze N-(2-hydroxyoctadecyl)-17-oxooctatriacont-29-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-2-hydroxyoctadecyl]-31-oxodopentacont-43-enamide
CID 57306980
N-(2-hydroxyoctadecyl)-17-oxotetratriaconta-25,28-dienamide
CID 54549112
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
(12R)-12-hydroxy-N-(2-hydroxypropyl)octadec-9-enamide
CID 54105430
(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
(7R,9Z,26Z,29R)-7,29-dihydroxypentatriaconta-9,26-dien-18-one
CID 166138272
N-[(2R)-2-hydroxyhexyl]-3-oxododecanamide
CID 167271048
(9Z,12Z)-N-(3-amino-2-hydroxypropyl)octadeca-9,12-dienamide
CID 135070978
(12R)-12-hydroxy-N-propyloctadec-9-enamide
CID 54296385
(E)-triacont-15-ene-8,23-dione
CID 11849500

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyoctadecyl)-17-oxooctatriacont-29-enamide?
The IUPAC name of N-(2-hydroxyoctadecyl)-17-oxooctatriacont-29-enamide (CID 54094491) is N-(2-hydroxyoctadecyl)-17-oxooctatriacont-29-enamide.
What is the SMILES notation for N-(2-hydroxyoctadecyl)-17-oxooctatriacont-29-enamide?
The canonical SMILES for N-(2-hydroxyoctadecyl)-17-oxooctatriacont-29-enamide is CCCCCCCCC=CCCCCCCCCCCCC(=O)CCCCCCCCCCCCCCCC(=O)NCC(O)CCCCCCCCCCCCCCCC.
What is the InChIKey of N-(2-hydroxyoctadecyl)-17-oxooctatriacont-29-enamide?
The InChIKey is MWDPDRPZVJUAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H109NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-26-29-33-37-41-45-49-54(58)50-46-42-38-34-30-27-24-28-32-36-40-44-48-52-56(60)57-53-55(59)51-47-43-39-35-31-25-18-16-14-12-10-8-6-4-2/h17,19,55,59H,3-16,18,20-53H2,1-2H3,(H,57,60).
What are the key properties of N-(2-hydroxyoctadecyl)-17-oxooctatriacont-29-enamide?
N-(2-hydroxyoctadecyl)-17-oxooctatriacont-29-enamide has a molecular weight of 844.49 g/mol, XLogP of 18.35, 52 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyoctadecyl)-17-oxooctatriacont-29-enamide is sourced from PubChem (CID 54094491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).