N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxyhexadecanamide

C34H67NO4 — CID 10209553

IUPACN-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxyhexadecanamide
SMILESCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C34H67NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-32(37)31(30-36)35-34(39)33(38)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26,28,31-33,36-38H,3-25,27,29-30H2,1-2H3,(H,35,39)/b28-26+
InChIKeyYWZGQPJRQXHVQX-BYCLXTJYSA-N
MW553.91 g/mol
LogP8.53
Rot. Bonds30

About N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxyhexadecanamide

N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxyhexadecanamide (PubChem CID 10209553) has the molecular formula C34H67NO4 and a molecular weight of 553.91 g/mol. Its IUPAC name is N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxyhexadecanamide.

Molecular Properties

Compound NameN-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxyhexadecanamide
PubChem CID10209553
Molecular FormulaC34H67NO4
Molecular Weight553.91 g/mol
Exact Mass553.51
IUPAC NameN-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxyhexadecanamide
SMILESCCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C34H67NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-32(37)31(30-36)35-34(39)33(38)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26,28,31-33,36-38H,3-25,27,29-30H2,1-2H3,(H,35,39)/b28-26+
InChIKeyYWZGQPJRQXHVQX-BYCLXTJYSA-N
XLogP8.53
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.91
LogP ≤ 58.53
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-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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxyhexadecanamide?
The IUPAC name of N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxyhexadecanamide (CID 10209553) is N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxyhexadecanamide.
What is the SMILES notation for N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxyhexadecanamide?
The canonical SMILES for N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxyhexadecanamide is CCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxyhexadecanamide?
The InChIKey is YWZGQPJRQXHVQX-BYCLXTJYSA-N. The full InChI is InChI=1S/C34H67NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-32(37)31(30-36)35-34(39)33(38)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h26,28,31-33,36-38H,3-25,27,29-30H2,1-2H3,(H,35,39)/b28-26+.
What are the key properties of N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxyhexadecanamide?
N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxyhexadecanamide has a molecular weight of 553.91 g/mol, XLogP of 8.53, 30 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxyhexadecanamide is sourced from PubChem (CID 10209553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).