N-[(E)-1,3-dihydroxyoctatriacont-4-en-2-yl]tetratriacontanamide

C72H143NO3 — CID 164502281

IUPACN-[(E)-1,3-dihydroxyoctatriacont-4-en-2-yl]tetratriacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C72H143NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-38-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-71(75)70(69-74)73-72(76)68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h65,67,70-71,74-75H,3-64,66,68-69H2,1-2H3,(H,73,76)/b67-65+
InChIKeyZJUHMDHWQVIVJL-KMAQBETFSA-N
MW1070.94 g/mol
LogP24.39
Rot. Bonds68

About N-[(E)-1,3-dihydroxyoctatriacont-4-en-2-yl]tetratriacontanamide

N-[(E)-1,3-dihydroxyoctatriacont-4-en-2-yl]tetratriacontanamide (PubChem CID 164502281) has the molecular formula C72H143NO3 and a molecular weight of 1070.94 g/mol. Its IUPAC name is N-[(E)-1,3-dihydroxyoctatriacont-4-en-2-yl]tetratriacontanamide.

Molecular Properties

Compound NameN-[(E)-1,3-dihydroxyoctatriacont-4-en-2-yl]tetratriacontanamide
PubChem CID164502281
Molecular FormulaC72H143NO3
Molecular Weight1070.94 g/mol
Exact Mass1070.11
IUPAC NameN-[(E)-1,3-dihydroxyoctatriacont-4-en-2-yl]tetratriacontanamide
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C72H143NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-38-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-71(75)70(69-74)73-72(76)68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h65,67,70-71,74-75H,3-64,66,68-69H2,1-2H3,(H,73,76)/b67-65+
InChIKeyZJUHMDHWQVIVJL-KMAQBETFSA-N
XLogP24.39
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds68
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001070.94
LogP ≤ 524.39
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-dihydroxyoctatriacont-4-en-2-yl]tetratriacontanamide?
The IUPAC name of N-[(E)-1,3-dihydroxyoctatriacont-4-en-2-yl]tetratriacontanamide (CID 164502281) is N-[(E)-1,3-dihydroxyoctatriacont-4-en-2-yl]tetratriacontanamide.
What is the SMILES notation for N-[(E)-1,3-dihydroxyoctatriacont-4-en-2-yl]tetratriacontanamide?
The canonical SMILES for N-[(E)-1,3-dihydroxyoctatriacont-4-en-2-yl]tetratriacontanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-1,3-dihydroxyoctatriacont-4-en-2-yl]tetratriacontanamide?
The InChIKey is ZJUHMDHWQVIVJL-KMAQBETFSA-N. The full InChI is InChI=1S/C72H143NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-38-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-71(75)70(69-74)73-72(76)68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h65,67,70-71,74-75H,3-64,66,68-69H2,1-2H3,(H,73,76)/b67-65+.
What are the key properties of N-[(E)-1,3-dihydroxyoctatriacont-4-en-2-yl]tetratriacontanamide?
N-[(E)-1,3-dihydroxyoctatriacont-4-en-2-yl]tetratriacontanamide has a molecular weight of 1070.94 g/mol, XLogP of 24.39, 68 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-dihydroxyoctatriacont-4-en-2-yl]tetratriacontanamide is sourced from PubChem (CID 164502281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).