N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]octatriacontanamide

C66H131NO3 — CID 138300915

IUPACN-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]octatriacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C66H131NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-56-58-60-62-66(70)67-64(63-68)65(69)61-59-57-55-53-51-49-47-45-43-41-39-26-24-22-20-18-16-14-12-10-8-6-4-2/h59,61,64-65,68-69H,3-58,60,62-63H2,1-2H3,(H,67,70)/b61-59+
InChIKeyXVVHJFWEQDTOJW-YWUUAXJISA-N
MW986.78 g/mol
LogP22.05
Rot. Bonds62

About N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]octatriacontanamide

N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]octatriacontanamide (PubChem CID 138300915) has the molecular formula C66H131NO3 and a molecular weight of 986.78 g/mol. Its IUPAC name is N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]octatriacontanamide.

Molecular Properties

Compound NameN-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]octatriacontanamide
PubChem CID138300915
Molecular FormulaC66H131NO3
Molecular Weight986.78 g/mol
Exact Mass986.01
IUPAC NameN-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]octatriacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C66H131NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-56-58-60-62-66(70)67-64(63-68)65(69)61-59-57-55-53-51-49-47-45-43-41-39-26-24-22-20-18-16-14-12-10-8-6-4-2/h59,61,64-65,68-69H,3-58,60,62-63H2,1-2H3,(H,67,70)/b61-59+
InChIKeyXVVHJFWEQDTOJW-YWUUAXJISA-N
XLogP22.05
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds62
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.78
LogP ≤ 522.05
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-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
N-[(E,2S,3R)-1,3-dihydroxynonadec-4-en-2-yl]nonadecanamide
CID 134719158

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]octatriacontanamide?
The IUPAC name of N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]octatriacontanamide (CID 138300915) is N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]octatriacontanamide.
What is the SMILES notation for N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]octatriacontanamide?
The canonical SMILES for N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]octatriacontanamide is CCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]octatriacontanamide?
The InChIKey is XVVHJFWEQDTOJW-YWUUAXJISA-N. The full InChI is InChI=1S/C66H131NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-56-58-60-62-66(70)67-64(63-68)65(69)61-59-57-55-53-51-49-47-45-43-41-39-26-24-22-20-18-16-14-12-10-8-6-4-2/h59,61,64-65,68-69H,3-58,60,62-63H2,1-2H3,(H,67,70)/b61-59+.
What are the key properties of N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]octatriacontanamide?
N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]octatriacontanamide has a molecular weight of 986.78 g/mol, XLogP of 22.05, 62 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]octatriacontanamide is sourced from PubChem (CID 138300915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).