N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]-2-hydroxydotetracontanamide

C56H111NO4 — CID 138123356

IUPACN-[(E)-1,3-dihydroxytetradec-4-en-2-yl]-2-hydroxydotetracontanamide
SMILESCCCCCCCCC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H111NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-55(60)56(61)57-53(52-58)54(59)50-48-46-44-42-12-10-8-6-4-2/h48,50,53-55,58-60H,3-47,49,51-52H2,1-2H3,(H,57,61)/b50-48+
InChIKeyAXPLNTUJABWIJJ-ZFBWPEOOSA-N
MW862.51 g/mol
LogP17.12
Rot. Bonds52

About N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]-2-hydroxydotetracontanamide

N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]-2-hydroxydotetracontanamide (PubChem CID 138123356) has the molecular formula C56H111NO4 and a molecular weight of 862.51 g/mol. Its IUPAC name is N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]-2-hydroxydotetracontanamide.

Molecular Properties

Compound NameN-[(E)-1,3-dihydroxytetradec-4-en-2-yl]-2-hydroxydotetracontanamide
PubChem CID138123356
Molecular FormulaC56H111NO4
Molecular Weight862.51 g/mol
Exact Mass861.85
IUPAC NameN-[(E)-1,3-dihydroxytetradec-4-en-2-yl]-2-hydroxydotetracontanamide
SMILESCCCCCCCCC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H111NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-55(60)56(61)57-53(52-58)54(59)50-48-46-44-42-12-10-8-6-4-2/h48,50,53-55,58-60H,3-47,49,51-52H2,1-2H3,(H,57,61)/b50-48+
InChIKeyAXPLNTUJABWIJJ-ZFBWPEOOSA-N
XLogP17.12
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds52
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.51
LogP ≤ 517.12
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

N-(1,3-dihydroxyicos-4-en-2-yl)-2-hydroxytetracosanamide
CID 73178599
N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]-2-hydroxyhenicosanamide
CID 138191878
N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]-2-hydroxypentadecanamide
CID 138161293
N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-2-hydroxynonadecanamide
CID 138171977
N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-2-hydroxydotriacontanamide
CID 138179733
N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]-2-hydroxyoctacosanamide
CID 138223988
N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadecanamide
CID 138263978
N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxydotetracontanamide
CID 138146191
N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyheptadecanamide
CID 138304269
N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-2-hydroxyheptacosanamide
CID 138300247
N-[(E)-1,3-dihydroxyicos-4-en-2-yl]-2-hydroxytetracontanamide
CID 138208098
N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-2-hydroxytetracosanamide
CID 138212279

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]-2-hydroxydotetracontanamide?
The IUPAC name of N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]-2-hydroxydotetracontanamide (CID 138123356) is N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]-2-hydroxydotetracontanamide.
What is the SMILES notation for N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]-2-hydroxydotetracontanamide?
The canonical SMILES for N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]-2-hydroxydotetracontanamide is CCCCCCCCC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]-2-hydroxydotetracontanamide?
The InChIKey is AXPLNTUJABWIJJ-ZFBWPEOOSA-N. The full InChI is InChI=1S/C56H111NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-47-49-51-55(60)56(61)57-53(52-58)54(59)50-48-46-44-42-12-10-8-6-4-2/h48,50,53-55,58-60H,3-47,49,51-52H2,1-2H3,(H,57,61)/b50-48+.
What are the key properties of N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]-2-hydroxydotetracontanamide?
N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]-2-hydroxydotetracontanamide has a molecular weight of 862.51 g/mol, XLogP of 17.12, 52 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]-2-hydroxydotetracontanamide is sourced from PubChem (CID 138123356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).