N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]tricosanamide

C50H99NO3 — CID 138270712

IUPACN-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]tricosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H99NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-31-33-35-37-39-41-43-45-49(53)48(47-52)51-50(54)46-44-42-40-38-36-34-32-30-28-24-22-20-18-16-14-12-10-8-6-4-2/h43,45,48-49,52-53H,3-42,44,46-47H2,1-2H3,(H,51,54)/b45-43+
InChIKeyUGBZATAIWQGGIH-SKKHQMBASA-N
MW762.35 g/mol
LogP15.80
Rot. Bonds46

About N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]tricosanamide

N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]tricosanamide (PubChem CID 138270712) has the molecular formula C50H99NO3 and a molecular weight of 762.35 g/mol. Its IUPAC name is N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]tricosanamide.

Molecular Properties

Compound NameN-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]tricosanamide
PubChem CID138270712
Molecular FormulaC50H99NO3
Molecular Weight762.35 g/mol
Exact Mass761.76
IUPAC NameN-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]tricosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H99NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-31-33-35-37-39-41-43-45-49(53)48(47-52)51-50(54)46-44-42-40-38-36-34-32-30-28-24-22-20-18-16-14-12-10-8-6-4-2/h43,45,48-49,52-53H,3-42,44,46-47H2,1-2H3,(H,51,54)/b45-43+
InChIKeyUGBZATAIWQGGIH-SKKHQMBASA-N
XLogP15.80
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds46
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.35
LogP ≤ 515.80
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

N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]tetradecanamide
CID 138281491
N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]docosanamide
CID 134784421
N-[(E)-1,3-dihydroxytricos-4-en-2-yl]hentriacontanamide
CID 138297744
N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotriacontanamide
CID 138274464
N-[(E)-1,3-dihydroxyicos-4-en-2-yl]docosanamide
CID 138313880
N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]octatriacontanamide
CID 138300915
N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosanamide
CID 59982723
N-[(E,2S)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide
CID 171405887
N-[(E)-1,3-dihydroxydocos-4-en-2-yl]nonacosanamide
CID 138316257
N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]tricosanamide
CID 138247219
N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]heptacosanamide
CID 138262706
N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]octadecanamide
CID 138264538

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]tricosanamide?
The IUPAC name of N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]tricosanamide (CID 138270712) is N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]tricosanamide.
What is the SMILES notation for N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]tricosanamide?
The canonical SMILES for N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]tricosanamide is CCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]tricosanamide?
The InChIKey is UGBZATAIWQGGIH-SKKHQMBASA-N. The full InChI is InChI=1S/C50H99NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-31-33-35-37-39-41-43-45-49(53)48(47-52)51-50(54)46-44-42-40-38-36-34-32-30-28-24-22-20-18-16-14-12-10-8-6-4-2/h43,45,48-49,52-53H,3-42,44,46-47H2,1-2H3,(H,51,54)/b45-43+.
What are the key properties of N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]tricosanamide?
N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]tricosanamide has a molecular weight of 762.35 g/mol, XLogP of 15.80, 46 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]tricosanamide is sourced from PubChem (CID 138270712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).