N-(1,3-dihydroxyicos-4-en-2-yl)-2-hydroxytetracosanamide

C44H87NO4 — CID 73178599

IUPACN-(1,3-dihydroxyicos-4-en-2-yl)-2-hydroxytetracosanamide
SMILESCCCCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H87NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-43(48)44(49)45-41(40-46)42(47)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h36,38,41-43,46-48H,3-35,37,39-40H2,1-2H3,(H,45,49)
InChIKeyZEHOOLFQJBPFJO-UHFFFAOYSA-N
MW694.18 g/mol
LogP12.43
Rot. Bonds40

About N-(1,3-dihydroxyicos-4-en-2-yl)-2-hydroxytetracosanamide

N-(1,3-dihydroxyicos-4-en-2-yl)-2-hydroxytetracosanamide (PubChem CID 73178599) has the molecular formula C44H87NO4 and a molecular weight of 694.18 g/mol. Its IUPAC name is N-(1,3-dihydroxyicos-4-en-2-yl)-2-hydroxytetracosanamide.

Molecular Properties

Compound NameN-(1,3-dihydroxyicos-4-en-2-yl)-2-hydroxytetracosanamide
PubChem CID73178599
Molecular FormulaC44H87NO4
Molecular Weight694.18 g/mol
Exact Mass693.66
IUPAC NameN-(1,3-dihydroxyicos-4-en-2-yl)-2-hydroxytetracosanamide
SMILESCCCCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H87NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-43(48)44(49)45-41(40-46)42(47)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h36,38,41-43,46-48H,3-35,37,39-40H2,1-2H3,(H,45,49)
InChIKeyZEHOOLFQJBPFJO-UHFFFAOYSA-N
XLogP12.43
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.18
LogP ≤ 512.43
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-[(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-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-(1,3-dihydroxyicos-4-en-2-yl)-2-hydroxytetracosanamide?
The IUPAC name of N-(1,3-dihydroxyicos-4-en-2-yl)-2-hydroxytetracosanamide (CID 73178599) is N-(1,3-dihydroxyicos-4-en-2-yl)-2-hydroxytetracosanamide.
What is the SMILES notation for N-(1,3-dihydroxyicos-4-en-2-yl)-2-hydroxytetracosanamide?
The canonical SMILES for N-(1,3-dihydroxyicos-4-en-2-yl)-2-hydroxytetracosanamide is CCCCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-(1,3-dihydroxyicos-4-en-2-yl)-2-hydroxytetracosanamide?
The InChIKey is ZEHOOLFQJBPFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H87NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-43(48)44(49)45-41(40-46)42(47)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h36,38,41-43,46-48H,3-35,37,39-40H2,1-2H3,(H,45,49).
What are the key properties of N-(1,3-dihydroxyicos-4-en-2-yl)-2-hydroxytetracosanamide?
N-(1,3-dihydroxyicos-4-en-2-yl)-2-hydroxytetracosanamide has a molecular weight of 694.18 g/mol, XLogP of 12.43, 40 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydroxyicos-4-en-2-yl)-2-hydroxytetracosanamide is sourced from PubChem (CID 73178599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).