N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-2-hydroxydotriacontanamide

C48H95NO4 — CID 138179733

IUPACN-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-2-hydroxydotriacontanamide
SMILESCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H95NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-47(52)48(53)49-45(44-50)46(51)42-40-38-36-34-32-14-12-10-8-6-4-2/h40,42,45-47,50-52H,3-39,41,43-44H2,1-2H3,(H,49,53)/b42-40+
InChIKeyIQJHEEARBYRQNP-MZBAEZDSSA-N
MW750.29 g/mol
LogP14.00
Rot. Bonds44

About N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-2-hydroxydotriacontanamide

N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-2-hydroxydotriacontanamide (PubChem CID 138179733) has the molecular formula C48H95NO4 and a molecular weight of 750.29 g/mol. Its IUPAC name is N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-2-hydroxydotriacontanamide.

Molecular Properties

Compound NameN-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-2-hydroxydotriacontanamide
PubChem CID138179733
Molecular FormulaC48H95NO4
Molecular Weight750.29 g/mol
Exact Mass749.73
IUPAC NameN-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-2-hydroxydotriacontanamide
SMILESCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H95NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-47(52)48(53)49-45(44-50)46(51)42-40-38-36-34-32-14-12-10-8-6-4-2/h40,42,45-47,50-52H,3-39,41,43-44H2,1-2H3,(H,49,53)/b42-40+
InChIKeyIQJHEEARBYRQNP-MZBAEZDSSA-N
XLogP14.00
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds44
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.29
LogP ≤ 514.00
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-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-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-2-hydroxydotriacontanamide?
The IUPAC name of N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-2-hydroxydotriacontanamide (CID 138179733) is N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-2-hydroxydotriacontanamide.
What is the SMILES notation for N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-2-hydroxydotriacontanamide?
The canonical SMILES for N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-2-hydroxydotriacontanamide is CCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-2-hydroxydotriacontanamide?
The InChIKey is IQJHEEARBYRQNP-MZBAEZDSSA-N. The full InChI is InChI=1S/C48H95NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-47(52)48(53)49-45(44-50)46(51)42-40-38-36-34-32-14-12-10-8-6-4-2/h40,42,45-47,50-52H,3-39,41,43-44H2,1-2H3,(H,49,53)/b42-40+.
What are the key properties of N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-2-hydroxydotriacontanamide?
N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-2-hydroxydotriacontanamide has a molecular weight of 750.29 g/mol, XLogP of 14.00, 44 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]-2-hydroxydotriacontanamide is sourced from PubChem (CID 138179733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).