2-[19-(4-aminophenyl)-19-oxononadecanoyl]oxyacetic acid

C27H43NO5 — CID 20539768

IUPAC2-[19-(4-aminophenyl)-19-oxononadecanoyl]oxyacetic acid
SMILESNc1ccc(C(=O)CCCCCCCCCCCCCCCCCC(=O)OCC(=O)O)cc1
InChIInChI=1S/C27H43NO5/c28-24-20-18-23(19-21-24)25(29)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-27(32)33-22-26(30)31/h18-21H,1-17,22,28H2,(H,30,31)
InChIKeyLZOLBERSMIIDPG-UHFFFAOYSA-N
MW461.64 g/mol
LogP6.71
Rot. Bonds21

About 2-[19-(4-aminophenyl)-19-oxononadecanoyl]oxyacetic acid

2-[19-(4-aminophenyl)-19-oxononadecanoyl]oxyacetic acid (PubChem CID 20539768) has the molecular formula C27H43NO5 and a molecular weight of 461.64 g/mol. Its IUPAC name is 2-[19-(4-aminophenyl)-19-oxononadecanoyl]oxyacetic acid.

Molecular Properties

Compound Name2-[19-(4-aminophenyl)-19-oxononadecanoyl]oxyacetic acid
PubChem CID20539768
Molecular FormulaC27H43NO5
Molecular Weight461.64 g/mol
Exact Mass461.31
IUPAC Name2-[19-(4-aminophenyl)-19-oxononadecanoyl]oxyacetic acid
SMILESNc1ccc(C(=O)CCCCCCCCCCCCCCCCCC(=O)OCC(=O)O)cc1
InChIInChI=1S/C27H43NO5/c28-24-20-18-23(19-21-24)25(29)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-27(32)33-22-26(30)31/h18-21H,1-17,22,28H2,(H,30,31)
InChIKeyLZOLBERSMIIDPG-UHFFFAOYSA-N
XLogP6.71
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.64
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[19-(4-aminophenyl)-19-oxononadecanoyl]oxyacetic acid?
The IUPAC name of 2-[19-(4-aminophenyl)-19-oxononadecanoyl]oxyacetic acid (CID 20539768) is 2-[19-(4-aminophenyl)-19-oxononadecanoyl]oxyacetic acid.
What is the SMILES notation for 2-[19-(4-aminophenyl)-19-oxononadecanoyl]oxyacetic acid?
The canonical SMILES for 2-[19-(4-aminophenyl)-19-oxononadecanoyl]oxyacetic acid is Nc1ccc(C(=O)CCCCCCCCCCCCCCCCCC(=O)OCC(=O)O)cc1.
What is the InChIKey of 2-[19-(4-aminophenyl)-19-oxononadecanoyl]oxyacetic acid?
The InChIKey is LZOLBERSMIIDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43NO5/c28-24-20-18-23(19-21-24)25(29)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-27(32)33-22-26(30)31/h18-21H,1-17,22,28H2,(H,30,31).
What are the key properties of 2-[19-(4-aminophenyl)-19-oxononadecanoyl]oxyacetic acid?
2-[19-(4-aminophenyl)-19-oxononadecanoyl]oxyacetic acid has a molecular weight of 461.64 g/mol, XLogP of 6.71, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[19-(4-aminophenyl)-19-oxononadecanoyl]oxyacetic acid is sourced from PubChem (CID 20539768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).