N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadecanamide

C39H77NO4 — CID 138263978

IUPACN-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadecanamide
SMILESCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C39H77NO4/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-37(42)36(35-41)40-39(44)38(43)34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h31,33,36-38,41-43H,3-30,32,34-35H2,1-2H3,(H,40,44)/b33-31+
InChIKeySRLQYQQMPMKQMB-QOSDPKFLSA-N
MW624.05 g/mol
LogP10.48
Rot. Bonds35

About N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadecanamide

N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadecanamide (PubChem CID 138263978) has the molecular formula C39H77NO4 and a molecular weight of 624.05 g/mol. Its IUPAC name is N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadecanamide.

Molecular Properties

Compound NameN-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadecanamide
PubChem CID138263978
Molecular FormulaC39H77NO4
Molecular Weight624.05 g/mol
Exact Mass623.59
IUPAC NameN-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadecanamide
SMILESCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C39H77NO4/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-37(42)36(35-41)40-39(44)38(43)34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h31,33,36-38,41-43H,3-30,32,34-35H2,1-2H3,(H,40,44)/b33-31+
InChIKeySRLQYQQMPMKQMB-QOSDPKFLSA-N
XLogP10.48
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.05
LogP ≤ 510.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(1,3-dihydroxyicos-4-en-2-yl)-2-hydroxytetracosanamide
CID 73178599
N-[(E)-1,3-dihydroxypentacos-4-en-2-yl]-2-hydroxyhenicosanamide
CID 138191878
N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]-2-hydroxypentadecanamide
CID 138161293
N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]-2-hydroxydotetracontanamide
CID 138123356
N-[(E)-1,3-dihydroxydocos-4-en-2-yl]-2-hydroxynonadecanamide
CID 138171977
N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-2-hydroxydotriacontanamide
CID 138179733
N-[(E)-1,3-dihydroxyheptacos-4-en-2-yl]-2-hydroxyoctacosanamide
CID 138223988
N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxydotetracontanamide
CID 138146191
N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyheptadecanamide
CID 138304269
N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-2-hydroxyheptacosanamide
CID 138300247
N-[(E)-1,3-dihydroxyicos-4-en-2-yl]-2-hydroxytetracontanamide
CID 138208098
N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]-2-hydroxytetracosanamide
CID 138212279

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadecanamide?
The IUPAC name of N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadecanamide (CID 138263978) is N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadecanamide.
What is the SMILES notation for N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadecanamide?
The canonical SMILES for N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadecanamide is CCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadecanamide?
The InChIKey is SRLQYQQMPMKQMB-QOSDPKFLSA-N. The full InChI is InChI=1S/C39H77NO4/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-37(42)36(35-41)40-39(44)38(43)34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h31,33,36-38,41-43H,3-30,32,34-35H2,1-2H3,(H,40,44)/b33-31+.
What are the key properties of N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadecanamide?
N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadecanamide has a molecular weight of 624.05 g/mol, XLogP of 10.48, 35 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadecanamide is sourced from PubChem (CID 138263978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).