(Z)-N-(2,3-dihydroxypropyl)docos-13-enamide

C25H49NO3 — CID 53321377

IUPAC(Z)-N-(2,3-dihydroxypropyl)docos-13-enamide
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCC(O)CO
InChIInChI=1S/C25H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(29)26-22-24(28)23-27/h9-10,24,27-28H,2-8,11-23H2,1H3,(H,26,29)/b10-9-
InChIKeyWOBHYRZCRIUVBS-KTKRTIGZSA-N
MW411.67 g/mol
LogP6.05
Rot. Bonds22

About (Z)-N-(2,3-dihydroxypropyl)docos-13-enamide

(Z)-N-(2,3-dihydroxypropyl)docos-13-enamide (PubChem CID 53321377) has the molecular formula C25H49NO3 and a molecular weight of 411.67 g/mol. Its IUPAC name is (Z)-N-(2,3-dihydroxypropyl)docos-13-enamide.

Molecular Properties

Compound Name(Z)-N-(2,3-dihydroxypropyl)docos-13-enamide
PubChem CID53321377
Molecular FormulaC25H49NO3
Molecular Weight411.67 g/mol
Exact Mass411.37
IUPAC Name(Z)-N-(2,3-dihydroxypropyl)docos-13-enamide
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCC(O)CO
InChIInChI=1S/C25H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(29)26-22-24(28)23-27/h9-10,24,27-28H,2-8,11-23H2,1H3,(H,26,29)/b10-9-
InChIKeyWOBHYRZCRIUVBS-KTKRTIGZSA-N
XLogP6.05
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.67
LogP ≤ 56.05
H-Bond Donors ≤ 53
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
12-hydroxy-N-[2-hydroxy-3-(12-hydroxyoctadec-9-enoylamino)propyl]octadec-9-enamide
CID 54253409
(9Z,12Z)-N-(3-amino-2-hydroxypropyl)octadeca-9,12-dienamide
CID 135070978
N-[(Z,2S)-2-hydroxyheptadec-3-enyl]hexadecanamide
CID 172946526
N-(2-hydroxyoctadecyl)-17-oxotetratriaconta-25,28-dienamide
CID 54549112
(Z)-N-[(3R)-3-amino-4-hydroxy-2-methylbutyl]octadec-9-enamide
CID 118235409
[2-hydroxy-3-[[(Z)-octadec-9-enoyl]amino]propyl] dihydrogen phosphate
CID 15872431
octakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
CID 159051686
propane-1,2,3-triol;tris(tetradec-6-enoic acid)
CID 173409589
decakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
CID 158491758
tris((Z)-octadec-9-enoic acid);heptakis(propane-1,2,3-triol)
CID 160707384

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2,3-dihydroxypropyl)docos-13-enamide?
The IUPAC name of (Z)-N-(2,3-dihydroxypropyl)docos-13-enamide (CID 53321377) is (Z)-N-(2,3-dihydroxypropyl)docos-13-enamide.
What is the SMILES notation for (Z)-N-(2,3-dihydroxypropyl)docos-13-enamide?
The canonical SMILES for (Z)-N-(2,3-dihydroxypropyl)docos-13-enamide is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCC(O)CO.
What is the InChIKey of (Z)-N-(2,3-dihydroxypropyl)docos-13-enamide?
The InChIKey is WOBHYRZCRIUVBS-KTKRTIGZSA-N. The full InChI is InChI=1S/C25H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(29)26-22-24(28)23-27/h9-10,24,27-28H,2-8,11-23H2,1H3,(H,26,29)/b10-9-.
What are the key properties of (Z)-N-(2,3-dihydroxypropyl)docos-13-enamide?
(Z)-N-(2,3-dihydroxypropyl)docos-13-enamide has a molecular weight of 411.67 g/mol, XLogP of 6.05, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2,3-dihydroxypropyl)docos-13-enamide is sourced from PubChem (CID 53321377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).