2-(18-hydroxyoctadec-9-enoylamino)-4-methylpentanoic acid

C24H45NO4 — CID 172871811

IUPAC2-(18-hydroxyoctadec-9-enoylamino)-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CCCCCCCC=CCCCCCCCCO)C(=O)O
InChIInChI=1S/C24H45NO4/c1-21(2)20-22(24(28)29)25-23(27)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-26/h3-4,21-22,26H,5-20H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyGIKMMUHIVFGOLN-UHFFFAOYSA-N
MW411.63 g/mol
LogP5.61
Rot. Bonds20

About 2-(18-hydroxyoctadec-9-enoylamino)-4-methylpentanoic acid

2-(18-hydroxyoctadec-9-enoylamino)-4-methylpentanoic acid (PubChem CID 172871811) has the molecular formula C24H45NO4 and a molecular weight of 411.63 g/mol. Its IUPAC name is 2-(18-hydroxyoctadec-9-enoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(18-hydroxyoctadec-9-enoylamino)-4-methylpentanoic acid
PubChem CID172871811
Molecular FormulaC24H45NO4
Molecular Weight411.63 g/mol
Exact Mass411.33
IUPAC Name2-(18-hydroxyoctadec-9-enoylamino)-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CCCCCCCC=CCCCCCCCCO)C(=O)O
InChIInChI=1S/C24H45NO4/c1-21(2)20-22(24(28)29)25-23(27)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-26/h3-4,21-22,26H,5-20H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyGIKMMUHIVFGOLN-UHFFFAOYSA-N
XLogP5.61
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(18-hydroxyoctadec-9-enoylamino)-4-methylpentanoic acid?
The IUPAC name of 2-(18-hydroxyoctadec-9-enoylamino)-4-methylpentanoic acid (CID 172871811) is 2-(18-hydroxyoctadec-9-enoylamino)-4-methylpentanoic acid.
What is the SMILES notation for 2-(18-hydroxyoctadec-9-enoylamino)-4-methylpentanoic acid?
The canonical SMILES for 2-(18-hydroxyoctadec-9-enoylamino)-4-methylpentanoic acid is CC(C)CC(NC(=O)CCCCCCCC=CCCCCCCCCO)C(=O)O.
What is the InChIKey of 2-(18-hydroxyoctadec-9-enoylamino)-4-methylpentanoic acid?
The InChIKey is GIKMMUHIVFGOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO4/c1-21(2)20-22(24(28)29)25-23(27)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-26/h3-4,21-22,26H,5-20H2,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 2-(18-hydroxyoctadec-9-enoylamino)-4-methylpentanoic acid?
2-(18-hydroxyoctadec-9-enoylamino)-4-methylpentanoic acid has a molecular weight of 411.63 g/mol, XLogP of 5.61, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(18-hydroxyoctadec-9-enoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 172871811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).