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

C39H77NO3 — CID 138281491

IUPACN-[(E)-1,3-dihydroxypentacos-4-en-2-yl]tetradecanamide
SMILESCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C39H77NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-26-28-30-32-34-38(42)37(36-41)40-39(43)35-33-31-29-27-24-14-12-10-8-6-4-2/h32,34,37-38,41-42H,3-31,33,35-36H2,1-2H3,(H,40,43)/b34-32+
InChIKeyVNJUANKXYJCKAI-NWBJSICCSA-N
MW608.05 g/mol
LogP11.51
Rot. Bonds35

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

N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]tetradecanamide (PubChem CID 138281491) has the molecular formula C39H77NO3 and a molecular weight of 608.05 g/mol. Its IUPAC name is N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]tetradecanamide.

Molecular Properties

Compound NameN-[(E)-1,3-dihydroxypentacos-4-en-2-yl]tetradecanamide
PubChem CID138281491
Molecular FormulaC39H77NO3
Molecular Weight608.05 g/mol
Exact Mass607.59
IUPAC NameN-[(E)-1,3-dihydroxypentacos-4-en-2-yl]tetradecanamide
SMILESCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C39H77NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-26-28-30-32-34-38(42)37(36-41)40-39(43)35-33-31-29-27-24-14-12-10-8-6-4-2/h32,34,37-38,41-42H,3-31,33,35-36H2,1-2H3,(H,40,43)/b34-32+
InChIKeyVNJUANKXYJCKAI-NWBJSICCSA-N
XLogP11.51
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.05
LogP ≤ 511.51
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,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
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]tetradecanamide?
The IUPAC name of N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]tetradecanamide (CID 138281491) is N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]tetradecanamide.
What is the SMILES notation for N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]tetradecanamide?
The canonical SMILES for N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]tetradecanamide is CCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]tetradecanamide?
The InChIKey is VNJUANKXYJCKAI-NWBJSICCSA-N. The full InChI is InChI=1S/C39H77NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-26-28-30-32-34-38(42)37(36-41)40-39(43)35-33-31-29-27-24-14-12-10-8-6-4-2/h32,34,37-38,41-42H,3-31,33,35-36H2,1-2H3,(H,40,43)/b34-32+.
What are the key properties of N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]tetradecanamide?
N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]tetradecanamide has a molecular weight of 608.05 g/mol, XLogP of 11.51, 35 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]tetradecanamide is sourced from PubChem (CID 138281491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).