(Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]-2-hydroxynonadec-9-enamide

C47H91NO4 — CID 138237462

IUPAC(Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]-2-hydroxynonadec-9-enamide
SMILESCCCCCCCCC/C=C\CCCCCCC(O)C(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H91NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-45(50)44(43-49)48-47(52)46(51)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h27,30,39,41,44-46,49-51H,3-26,28-29,31-38,40,42-43H2,1-2H3,(H,48,52)/b30-27-,41-39+
InChIKeyPNUDXJMMTCTAJI-LKQVCZLFSA-N
MW734.25 g/mol
LogP13.38
Rot. Bonds42

About (Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]-2-hydroxynonadec-9-enamide

(Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]-2-hydroxynonadec-9-enamide (PubChem CID 138237462) has the molecular formula C47H91NO4 and a molecular weight of 734.25 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]-2-hydroxynonadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]-2-hydroxynonadec-9-enamide
PubChem CID138237462
Molecular FormulaC47H91NO4
Molecular Weight734.25 g/mol
Exact Mass733.69
IUPAC Name(Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]-2-hydroxynonadec-9-enamide
SMILESCCCCCCCCC/C=C\CCCCCCC(O)C(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H91NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-45(50)44(43-49)48-47(52)46(51)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h27,30,39,41,44-46,49-51H,3-26,28-29,31-38,40,42-43H2,1-2H3,(H,48,52)/b30-27-,41-39+
InChIKeyPNUDXJMMTCTAJI-LKQVCZLFSA-N
XLogP13.38
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds42
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.25
LogP ≤ 513.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadec-11-enamide
CID 138296954
(Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]-2-hydroxyhexatriacont-21-enamide
CID 138150117
(Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxyhentriacont-16-enamide
CID 138253608
(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyoctatriacont-21-enamide
CID 138271669
(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-2-hydroxytetracos-11-enamide
CID 138315045
(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyoctadec-11-enamide
CID 138317272
(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyhexadec-7-enamide
CID 138276922
(Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-2-hydroxynonacos-14-enamide
CID 138158234
(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-2-hydroxyheptacos-12-enamide
CID 138154543
(Z)-N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyhentriacont-16-enamide
CID 138146704
(Z)-N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]-2-hydroxytetracos-11-enamide
CID 138224665
(Z)-N-[(E)-1,3-dihydroxyicos-4-en-2-yl]-2-hydroxyicos-11-enamide
CID 138173502

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]-2-hydroxynonadec-9-enamide?
The IUPAC name of (Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]-2-hydroxynonadec-9-enamide (CID 138237462) is (Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]-2-hydroxynonadec-9-enamide.
What is the SMILES notation for (Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]-2-hydroxynonadec-9-enamide?
The canonical SMILES for (Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]-2-hydroxynonadec-9-enamide is CCCCCCCCC/C=C\CCCCCCC(O)C(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]-2-hydroxynonadec-9-enamide?
The InChIKey is PNUDXJMMTCTAJI-LKQVCZLFSA-N. The full InChI is InChI=1S/C47H91NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-41-45(50)44(43-49)48-47(52)46(51)42-40-38-36-34-32-30-27-18-16-14-12-10-8-6-4-2/h27,30,39,41,44-46,49-51H,3-26,28-29,31-38,40,42-43H2,1-2H3,(H,48,52)/b30-27-,41-39+.
What are the key properties of (Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]-2-hydroxynonadec-9-enamide?
(Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]-2-hydroxynonadec-9-enamide has a molecular weight of 734.25 g/mol, XLogP of 13.38, 42 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]-2-hydroxynonadec-9-enamide is sourced from PubChem (CID 138237462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).