N-(1-hydroperoxy-3-hydroxyoctadec-4-en-2-yl)hexadecanamide

C34H67NO4 — CID 54102767

IUPACN-(1-hydroperoxy-3-hydroxyoctadec-4-en-2-yl)hexadecanamide
SMILESCCCCCCCCCCCCCC=CC(O)C(COO)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C34H67NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-39-38)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36,38H,3-26,28,30-31H2,1-2H3,(H,35,37)
InChIKeyNBQYGNQAAIEPQX-UHFFFAOYSA-N
MW553.91 g/mol
LogP10.06
Rot. Bonds31

About N-(1-hydroperoxy-3-hydroxyoctadec-4-en-2-yl)hexadecanamide

N-(1-hydroperoxy-3-hydroxyoctadec-4-en-2-yl)hexadecanamide (PubChem CID 54102767) has the molecular formula C34H67NO4 and a molecular weight of 553.91 g/mol. Its IUPAC name is N-(1-hydroperoxy-3-hydroxyoctadec-4-en-2-yl)hexadecanamide.

Molecular Properties

Compound NameN-(1-hydroperoxy-3-hydroxyoctadec-4-en-2-yl)hexadecanamide
PubChem CID54102767
Molecular FormulaC34H67NO4
Molecular Weight553.91 g/mol
Exact Mass553.51
IUPAC NameN-(1-hydroperoxy-3-hydroxyoctadec-4-en-2-yl)hexadecanamide
SMILESCCCCCCCCCCCCCC=CC(O)C(COO)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C34H67NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-39-38)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36,38H,3-26,28,30-31H2,1-2H3,(H,35,37)
InChIKeyNBQYGNQAAIEPQX-UHFFFAOYSA-N
XLogP10.06
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.91
LogP ≤ 510.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tricosanoate
CID 118701791
[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)heptadec-4-enyl] dihydrogen phosphate
CID 25153736
[(E,2S,3R)-3-hydroxy-2-(tetradecanoylamino)tetradec-4-enyl] dihydrogen phosphate
CID 134730354
[(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] dihydrogen phosphate
CID 5283583
[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)hexadec-4-enyl] dihydrogen phosphate
CID 134776202
[(E,2S,3R)-3-hydroxy-2-(icosanoylamino)pentadec-4-enyl] dihydrogen phosphate
CID 134744929
N-[(E)-1,3-dihydroxyoctatriacont-4-en-2-yl]tetratriacontanamide
CID 164502281
N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]dotetracontanamide
CID 138300954
N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]octatriacontanamide
CID 138300915
N-[(E)-1,3-dihydroxyoctadec-4-en-2-yl]tricosanamide
CID 59982723
N-[(E,2S)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide
CID 171405887
N-[(E)-1,3-dihydroxytricos-4-en-2-yl]hentriacontanamide
CID 138297744

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroperoxy-3-hydroxyoctadec-4-en-2-yl)hexadecanamide?
The IUPAC name of N-(1-hydroperoxy-3-hydroxyoctadec-4-en-2-yl)hexadecanamide (CID 54102767) is N-(1-hydroperoxy-3-hydroxyoctadec-4-en-2-yl)hexadecanamide.
What is the SMILES notation for N-(1-hydroperoxy-3-hydroxyoctadec-4-en-2-yl)hexadecanamide?
The canonical SMILES for N-(1-hydroperoxy-3-hydroxyoctadec-4-en-2-yl)hexadecanamide is CCCCCCCCCCCCCC=CC(O)C(COO)NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of N-(1-hydroperoxy-3-hydroxyoctadec-4-en-2-yl)hexadecanamide?
The InChIKey is NBQYGNQAAIEPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H67NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(36)32(31-39-38)35-34(37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36,38H,3-26,28,30-31H2,1-2H3,(H,35,37).
What are the key properties of N-(1-hydroperoxy-3-hydroxyoctadec-4-en-2-yl)hexadecanamide?
N-(1-hydroperoxy-3-hydroxyoctadec-4-en-2-yl)hexadecanamide has a molecular weight of 553.91 g/mol, XLogP of 10.06, 31 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroperoxy-3-hydroxyoctadec-4-en-2-yl)hexadecanamide is sourced from PubChem (CID 54102767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).