N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyheptadecanamide

C40H79NO4 — CID 138304269

IUPACN-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyheptadecanamide
SMILESCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C40H79NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-34-38(43)37(36-42)41-40(45)39(44)35-33-31-29-27-25-22-16-14-12-10-8-6-4-2/h32,34,37-39,42-44H,3-31,33,35-36H2,1-2H3,(H,41,45)/b34-32+
InChIKeyYGDOXBCSGNAMHS-NWBJSICCSA-N
MW638.08 g/mol
LogP10.87
Rot. Bonds36

About N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyheptadecanamide

N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyheptadecanamide (PubChem CID 138304269) has the molecular formula C40H79NO4 and a molecular weight of 638.08 g/mol. Its IUPAC name is N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyheptadecanamide.

Molecular Properties

Compound NameN-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyheptadecanamide
PubChem CID138304269
Molecular FormulaC40H79NO4
Molecular Weight638.08 g/mol
Exact Mass637.60
IUPAC NameN-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyheptadecanamide
SMILESCCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C40H79NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-34-38(43)37(36-42)41-40(45)39(44)35-33-31-29-27-25-22-16-14-12-10-8-6-4-2/h32,34,37-39,42-44H,3-31,33,35-36H2,1-2H3,(H,41,45)/b34-32+
InChIKeyYGDOXBCSGNAMHS-NWBJSICCSA-N
XLogP10.87
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.08
LogP ≤ 510.87
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-dihydroxyhenicos-4-en-2-yl]-2-hydroxyoctadecanamide
CID 138263978
N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxydotetracontanamide
CID 138146191
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-dihydroxytricos-4-en-2-yl]-2-hydroxyheptadecanamide?
The IUPAC name of N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyheptadecanamide (CID 138304269) is N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyheptadecanamide.
What is the SMILES notation for N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyheptadecanamide?
The canonical SMILES for N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyheptadecanamide is CCCCCCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyheptadecanamide?
The InChIKey is YGDOXBCSGNAMHS-NWBJSICCSA-N. The full InChI is InChI=1S/C40H79NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-34-38(43)37(36-42)41-40(45)39(44)35-33-31-29-27-25-22-16-14-12-10-8-6-4-2/h32,34,37-39,42-44H,3-31,33,35-36H2,1-2H3,(H,41,45)/b34-32+.
What are the key properties of N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyheptadecanamide?
N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyheptadecanamide has a molecular weight of 638.08 g/mol, XLogP of 10.87, 36 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-dihydroxytricos-4-en-2-yl]-2-hydroxyheptadecanamide is sourced from PubChem (CID 138304269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).