(Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]triacont-15-enamide

C58H113NO3 — CID 138278687

IUPAC(Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]triacont-15-enamide
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H113NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-32-34-36-38-40-42-44-46-48-50-52-54-58(62)59-56(55-60)57(61)53-51-49-47-45-43-41-39-37-35-33-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h28-29,51,53,56-57,60-61H,3-27,30-50,52,54-55H2,1-2H3,(H,59,62)/b29-28-,53-51+
InChIKeyVEYKBMZMTQHOQN-WYLVQSAZSA-N
MW872.55 g/mol
LogP18.70
Rot. Bonds53

About (Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]triacont-15-enamide

(Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]triacont-15-enamide (PubChem CID 138278687) has the molecular formula C58H113NO3 and a molecular weight of 872.55 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]triacont-15-enamide.

Molecular Properties

Compound Name(Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]triacont-15-enamide
PubChem CID138278687
Molecular FormulaC58H113NO3
Molecular Weight872.55 g/mol
Exact Mass871.87
IUPAC Name(Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]triacont-15-enamide
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C58H113NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-32-34-36-38-40-42-44-46-48-50-52-54-58(62)59-56(55-60)57(61)53-51-49-47-45-43-41-39-37-35-33-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h28-29,51,53,56-57,60-61H,3-27,30-50,52,54-55H2,1-2H3,(H,59,62)/b29-28-,53-51+
InChIKeyVEYKBMZMTQHOQN-WYLVQSAZSA-N
XLogP18.70
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds53
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.55
LogP ≤ 518.70
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

(E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadec-9-enamide
CID 134760225
(Z)-N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]nonadec-9-enamide
CID 138232599
(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]hexacos-11-enamide
CID 138299222
(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]nonacos-14-enamide
CID 138131100
(E)-N-[(E,2S,3R)-1,3-dihydroxytetradec-4-en-2-yl]heptadec-9-enamide
CID 134760738
(Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]dotriacont-17-enamide
CID 138252214
(Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]icos-11-enamide
CID 138249187
(E)-N-[(E,2S,3R)-1,3-dihydroxyhenicos-4-en-2-yl]icos-11-enamide
CID 134743621
(Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]docos-11-enamide
CID 138134010
(Z)-N-[(E,2S)-1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide
CID 171405912
(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]hentriacont-16-enamide
CID 138133966
(Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]tritriacont-18-enamide
CID 138121184

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]triacont-15-enamide?
The IUPAC name of (Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]triacont-15-enamide (CID 138278687) is (Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]triacont-15-enamide.
What is the SMILES notation for (Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]triacont-15-enamide?
The canonical SMILES for (Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]triacont-15-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]triacont-15-enamide?
The InChIKey is VEYKBMZMTQHOQN-WYLVQSAZSA-N. The full InChI is InChI=1S/C58H113NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-32-34-36-38-40-42-44-46-48-50-52-54-58(62)59-56(55-60)57(61)53-51-49-47-45-43-41-39-37-35-33-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h28-29,51,53,56-57,60-61H,3-27,30-50,52,54-55H2,1-2H3,(H,59,62)/b29-28-,53-51+.
What are the key properties of (Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]triacont-15-enamide?
(Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]triacont-15-enamide has a molecular weight of 872.55 g/mol, XLogP of 18.70, 53 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]triacont-15-enamide is sourced from PubChem (CID 138278687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).