16-(1,2,5-trihydroxypyrrol-3-yl)hexadecanoic acid

C20H35NO5 — CID 54458333

IUPAC16-(1,2,5-trihydroxypyrrol-3-yl)hexadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCc1cc(O)n(O)c1O
InChIInChI=1S/C20H35NO5/c22-18-16-17(20(25)21(18)26)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-19(23)24/h16,22,25-26H,1-15H2,(H,23,24)
InChIKeyWZUIVFWFKSLGRI-UHFFFAOYSA-N
MW369.50 g/mol
LogP5.23
Rot. Bonds16

About 16-(1,2,5-trihydroxypyrrol-3-yl)hexadecanoic acid

16-(1,2,5-trihydroxypyrrol-3-yl)hexadecanoic acid (PubChem CID 54458333) has the molecular formula C20H35NO5 and a molecular weight of 369.50 g/mol. Its IUPAC name is 16-(1,2,5-trihydroxypyrrol-3-yl)hexadecanoic acid.

Molecular Properties

Compound Name16-(1,2,5-trihydroxypyrrol-3-yl)hexadecanoic acid
PubChem CID54458333
Molecular FormulaC20H35NO5
Molecular Weight369.50 g/mol
Exact Mass369.25
IUPAC Name16-(1,2,5-trihydroxypyrrol-3-yl)hexadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCc1cc(O)n(O)c1O
InChIInChI=1S/C20H35NO5/c22-18-16-17(20(25)21(18)26)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-19(23)24/h16,22,25-26H,1-15H2,(H,23,24)
InChIKeyWZUIVFWFKSLGRI-UHFFFAOYSA-N
XLogP5.23
TPSA102.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.50
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 16-(1,2,5-trihydroxypyrrol-3-yl)hexadecanoic acid?
The IUPAC name of 16-(1,2,5-trihydroxypyrrol-3-yl)hexadecanoic acid (CID 54458333) is 16-(1,2,5-trihydroxypyrrol-3-yl)hexadecanoic acid.
What is the SMILES notation for 16-(1,2,5-trihydroxypyrrol-3-yl)hexadecanoic acid?
The canonical SMILES for 16-(1,2,5-trihydroxypyrrol-3-yl)hexadecanoic acid is O=C(O)CCCCCCCCCCCCCCCc1cc(O)n(O)c1O.
What is the InChIKey of 16-(1,2,5-trihydroxypyrrol-3-yl)hexadecanoic acid?
The InChIKey is WZUIVFWFKSLGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO5/c22-18-16-17(20(25)21(18)26)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-19(23)24/h16,22,25-26H,1-15H2,(H,23,24).
What are the key properties of 16-(1,2,5-trihydroxypyrrol-3-yl)hexadecanoic acid?
16-(1,2,5-trihydroxypyrrol-3-yl)hexadecanoic acid has a molecular weight of 369.50 g/mol, XLogP of 5.23, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(1,2,5-trihydroxypyrrol-3-yl)hexadecanoic acid is sourced from PubChem (CID 54458333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).