(Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-3-hydroxypentacos-11-enamide

C47H91NO4 — CID 138169022

IUPAC(Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-3-hydroxypentacos-11-enamide
SMILESCCCCCCCCCCCCC/C=C\CCCCCCCC(O)CC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H91NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-40-44(50)42-47(52)48-45(43-49)46(51)41-39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h25-26,39,41,44-46,49-51H,3-24,27-38,40,42-43H2,1-2H3,(H,48,52)/b26-25-,41-39+
InChIKeyHJFLBWLHCXZSDU-CQKYAMJZSA-N
MW734.25 g/mol
LogP13.38
Rot. Bonds42

About (Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-3-hydroxypentacos-11-enamide

(Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-3-hydroxypentacos-11-enamide (PubChem CID 138169022) has the molecular formula C47H91NO4 and a molecular weight of 734.25 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-3-hydroxypentacos-11-enamide.

Molecular Properties

Compound Name(Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-3-hydroxypentacos-11-enamide
PubChem CID138169022
Molecular FormulaC47H91NO4
Molecular Weight734.25 g/mol
Exact Mass733.69
IUPAC Name(Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-3-hydroxypentacos-11-enamide
SMILESCCCCCCCCCCCCC/C=C\CCCCCCCC(O)CC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H91NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-40-44(50)42-47(52)48-45(43-49)46(51)41-39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h25-26,39,41,44-46,49-51H,3-24,27-38,40,42-43H2,1-2H3,(H,48,52)/b26-25-,41-39+
InChIKeyHJFLBWLHCXZSDU-CQKYAMJZSA-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-dihydroxynonacos-4-en-2-yl]-3-hydroxyoctacos-13-enamide
CID 138179121
(Z)-N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-3-hydroxytetracos-11-enamide
CID 138299286
(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-3-hydroxypentacos-11-enamide
CID 138216348
(Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-3-hydroxyoctatriacont-21-enamide
CID 138148878
(Z)-N-[(E)-1,3-dihydroxyheptadec-4-en-2-yl]-3-hydroxyheptacos-12-enamide
CID 138155760
(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyhentriacont-16-enamide
CID 138137870
(Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-3-hydroxyheptacos-12-enamide
CID 138222340
(Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-3-hydroxynonadec-9-enamide
CID 138269495
(Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]-3-hydroxyoctacos-13-enamide
CID 138216774
(Z)-N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]-3-hydroxyoctadec-11-enamide
CID 138205676
(Z)-N-[(4E,8E)-1,3-dihydroxyhexadeca-4,8-dien-2-yl]-3-hydroxynonacos-14-enamide
CID 138195680
N-[(4E,8E)-1,3-dihydroxyheptacosa-4,8-dien-2-yl]-3-hydroxyoctatriacontanamide
CID 138163365

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-3-hydroxypentacos-11-enamide?
The IUPAC name of (Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-3-hydroxypentacos-11-enamide (CID 138169022) is (Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-3-hydroxypentacos-11-enamide.
What is the SMILES notation for (Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-3-hydroxypentacos-11-enamide?
The canonical SMILES for (Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-3-hydroxypentacos-11-enamide is CCCCCCCCCCCCC/C=C\CCCCCCCC(O)CC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-3-hydroxypentacos-11-enamide?
The InChIKey is HJFLBWLHCXZSDU-CQKYAMJZSA-N. The full InChI is InChI=1S/C47H91NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-26-28-30-32-34-36-38-40-44(50)42-47(52)48-45(43-49)46(51)41-39-37-35-33-31-29-27-24-20-18-16-14-12-10-8-6-4-2/h25-26,39,41,44-46,49-51H,3-24,27-38,40,42-43H2,1-2H3,(H,48,52)/b26-25-,41-39+.
What are the key properties of (Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-3-hydroxypentacos-11-enamide?
(Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-3-hydroxypentacos-11-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-dihydroxydocos-4-en-2-yl]-3-hydroxypentacos-11-enamide is sourced from PubChem (CID 138169022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).