(Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]tetracont-21-enamide

C59H115NO3 — CID 138197072

IUPAC(Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]tetracont-21-enamide
SMILESCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H115NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-59(63)60-57(56-61)58(62)54-52-50-48-46-44-42-18-16-14-12-10-8-6-4-2/h28-29,52,54,57-58,61-62H,3-27,30-51,53,55-56H2,1-2H3,(H,60,63)/b29-28-,54-52+
InChIKeyKSGAPWFRNXXQAR-SCXXLZIDSA-N
MW886.57 g/mol
LogP19.09
Rot. Bonds54

About (Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]tetracont-21-enamide

(Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]tetracont-21-enamide (PubChem CID 138197072) has the molecular formula C59H115NO3 and a molecular weight of 886.57 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]tetracont-21-enamide.

Molecular Properties

Compound Name(Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]tetracont-21-enamide
PubChem CID138197072
Molecular FormulaC59H115NO3
Molecular Weight886.57 g/mol
Exact Mass885.89
IUPAC Name(Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]tetracont-21-enamide
SMILESCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C59H115NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-59(63)60-57(56-61)58(62)54-52-50-48-46-44-42-18-16-14-12-10-8-6-4-2/h28-29,52,54,57-58,61-62H,3-27,30-51,53,55-56H2,1-2H3,(H,60,63)/b29-28-,54-52+
InChIKeyKSGAPWFRNXXQAR-SCXXLZIDSA-N
XLogP19.09
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds54
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.57
LogP ≤ 519.09
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-dihydroxynonadec-4-en-2-yl]tetracont-21-enamide?
The IUPAC name of (Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]tetracont-21-enamide (CID 138197072) is (Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]tetracont-21-enamide.
What is the SMILES notation for (Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]tetracont-21-enamide?
The canonical SMILES for (Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]tetracont-21-enamide is CCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]tetracont-21-enamide?
The InChIKey is KSGAPWFRNXXQAR-SCXXLZIDSA-N. The full InChI is InChI=1S/C59H115NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-53-55-59(63)60-57(56-61)58(62)54-52-50-48-46-44-42-18-16-14-12-10-8-6-4-2/h28-29,52,54,57-58,61-62H,3-27,30-51,53,55-56H2,1-2H3,(H,60,63)/b29-28-,54-52+.
What are the key properties of (Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]tetracont-21-enamide?
(Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]tetracont-21-enamide has a molecular weight of 886.57 g/mol, XLogP of 19.09, 54 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-dihydroxynonadec-4-en-2-yl]tetracont-21-enamide is sourced from PubChem (CID 138197072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).