(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]hentriacont-16-enamide

C55H107NO3 — CID 138133966

IUPAC(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]hentriacont-16-enamide
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H107NO3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-49-51-55(59)56-53(52-57)54(58)50-48-46-44-42-40-38-36-34-32-22-20-18-16-14-12-10-8-6-4-2/h26-27,48,50,53-54,57-58H,3-25,28-47,49,51-52H2,1-2H3,(H,56,59)/b27-26-,50-48+
InChIKeyCEFHFORKSJQJJT-ZRTCSEFCSA-N
MW830.46 g/mol
LogP17.53
Rot. Bonds50

About (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]hentriacont-16-enamide

(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]hentriacont-16-enamide (PubChem CID 138133966) has the molecular formula C55H107NO3 and a molecular weight of 830.46 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]hentriacont-16-enamide.

Molecular Properties

Compound Name(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]hentriacont-16-enamide
PubChem CID138133966
Molecular FormulaC55H107NO3
Molecular Weight830.46 g/mol
Exact Mass829.83
IUPAC Name(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]hentriacont-16-enamide
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H107NO3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-49-51-55(59)56-53(52-57)54(58)50-48-46-44-42-40-38-36-34-32-22-20-18-16-14-12-10-8-6-4-2/h26-27,48,50,53-54,57-58H,3-25,28-47,49,51-52H2,1-2H3,(H,56,59)/b27-26-,50-48+
InChIKeyCEFHFORKSJQJJT-ZRTCSEFCSA-N
XLogP17.53
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds50
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.46
LogP ≤ 517.53
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-dihydroxyoctacos-4-en-2-yl]tritriacont-18-enamide
CID 138121184
(Z)-N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]hexadec-7-enamide
CID 138207408

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]hentriacont-16-enamide?
The IUPAC name of (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]hentriacont-16-enamide (CID 138133966) is (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]hentriacont-16-enamide.
What is the SMILES notation for (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]hentriacont-16-enamide?
The canonical SMILES for (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]hentriacont-16-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]hentriacont-16-enamide?
The InChIKey is CEFHFORKSJQJJT-ZRTCSEFCSA-N. The full InChI is InChI=1S/C55H107NO3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-47-49-51-55(59)56-53(52-57)54(58)50-48-46-44-42-40-38-36-34-32-22-20-18-16-14-12-10-8-6-4-2/h26-27,48,50,53-54,57-58H,3-25,28-47,49,51-52H2,1-2H3,(H,56,59)/b27-26-,50-48+.
What are the key properties of (Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]hentriacont-16-enamide?
(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]hentriacont-16-enamide has a molecular weight of 830.46 g/mol, XLogP of 17.53, 50 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-dihydroxytetracos-4-en-2-yl]hentriacont-16-enamide is sourced from PubChem (CID 138133966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).