N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]octadecanamide

C43H85NO3 — CID 138264538

IUPACN-[(E)-1,3-dihydroxypentacos-4-en-2-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H85NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-38-42(46)41(40-45)44-43(47)39-37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h36,38,41-42,45-46H,3-35,37,39-40H2,1-2H3,(H,44,47)/b38-36+
InChIKeySTEKSGYGILVOLM-BSKJHSHCSA-N
MW664.16 g/mol
LogP13.07
Rot. Bonds39

About N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]octadecanamide

N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]octadecanamide (PubChem CID 138264538) has the molecular formula C43H85NO3 and a molecular weight of 664.16 g/mol. Its IUPAC name is N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]octadecanamide.

Molecular Properties

Compound NameN-[(E)-1,3-dihydroxypentacos-4-en-2-yl]octadecanamide
PubChem CID138264538
Molecular FormulaC43H85NO3
Molecular Weight664.16 g/mol
Exact Mass663.65
IUPAC NameN-[(E)-1,3-dihydroxypentacos-4-en-2-yl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C43H85NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-38-42(46)41(40-45)44-43(47)39-37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h36,38,41-42,45-46H,3-35,37,39-40H2,1-2H3,(H,44,47)/b38-36+
InChIKeySTEKSGYGILVOLM-BSKJHSHCSA-N
XLogP13.07
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.16
LogP ≤ 513.07
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,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-dihydroxypentacos-4-en-2-yl]octadecanamide?
The IUPAC name of N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]octadecanamide (CID 138264538) is N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]octadecanamide.
What is the SMILES notation for N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]octadecanamide?
The canonical SMILES for N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]octadecanamide is CCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]octadecanamide?
The InChIKey is STEKSGYGILVOLM-BSKJHSHCSA-N. The full InChI is InChI=1S/C43H85NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-38-42(46)41(40-45)44-43(47)39-37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h36,38,41-42,45-46H,3-35,37,39-40H2,1-2H3,(H,44,47)/b38-36+.
What are the key properties of N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]octadecanamide?
N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]octadecanamide has a molecular weight of 664.16 g/mol, XLogP of 13.07, 39 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]octadecanamide is sourced from PubChem (CID 138264538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).