16-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)oxy-16-oxohexadecanoic acid

C23H39NO6 — CID 54510757

IUPAC16-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)oxy-16-oxohexadecanoic acid
SMILESCC(C)c1cc(O)n(OC(=O)CCCCCCCCCCCCCCC(=O)O)c1O
InChIInChI=1S/C23H39NO6/c1-18(2)19-17-20(25)24(23(19)29)30-22(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-21(26)27/h17-18,25,29H,3-16H2,1-2H3,(H,26,27)
InChIKeyYIYJGLMOOCJUQP-UHFFFAOYSA-N
MW425.57 g/mol
LogP5.52
Rot. Bonds17

About 16-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)oxy-16-oxohexadecanoic acid

16-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)oxy-16-oxohexadecanoic acid (PubChem CID 54510757) has the molecular formula C23H39NO6 and a molecular weight of 425.57 g/mol. Its IUPAC name is 16-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)oxy-16-oxohexadecanoic acid.

Molecular Properties

Compound Name16-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)oxy-16-oxohexadecanoic acid
PubChem CID54510757
Molecular FormulaC23H39NO6
Molecular Weight425.57 g/mol
Exact Mass425.28
IUPAC Name16-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)oxy-16-oxohexadecanoic acid
SMILESCC(C)c1cc(O)n(OC(=O)CCCCCCCCCCCCCCC(=O)O)c1O
InChIInChI=1S/C23H39NO6/c1-18(2)19-17-20(25)24(23(19)29)30-22(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-21(26)27/h17-18,25,29H,3-16H2,1-2H3,(H,26,27)
InChIKeyYIYJGLMOOCJUQP-UHFFFAOYSA-N
XLogP5.52
TPSA108.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

16-(2,5-Dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53736124
3-Dodecyl-1-hydroxypyrrole-2,5-diol
CID 53827175
(2,5-Dihydroxypyrrol-1-yl) octadec-9-enoate
CID 54084610
(2,5-Dihydroxypyrrol-1-yl) hexadecanoate
CID 54247195
20-(2,5-Dihydroxypyrrol-1-yl)oxy-20-oxoicosanoic acid
CID 53652462
(2,5-Dihydroxypyrrol-1-yl) 2-[4-(2-methylpropyl)phenyl]propanoate
CID 53657919
(2,5-Dihydroxypyrrol-1-yl) 2-(4-phenylphenyl)acetate
CID 53663943
4-(3-Dodecyl-2,5-dihydroxypyrrol-1-yl)hexaneperoxoic acid
CID 53678087
(2,5-Dihydroxypyrrol-1-yl) pentadecanoate
CID 53684211
1-O-benzyl 14-O-(2,5-dihydroxypyrrol-1-yl) tetradecanedioate
CID 53692568
(2,5-Dihydroxypyrrol-1-yl) dodecanoate
CID 53700173
(2,5-Dihydroxypyrrol-1-yl) undecanoate
CID 53722683

Frequently Asked Questions

What is the IUPAC name of 16-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)oxy-16-oxohexadecanoic acid?
The IUPAC name of 16-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)oxy-16-oxohexadecanoic acid (CID 54510757) is 16-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)oxy-16-oxohexadecanoic acid.
What is the SMILES notation for 16-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)oxy-16-oxohexadecanoic acid?
The canonical SMILES for 16-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)oxy-16-oxohexadecanoic acid is CC(C)c1cc(O)n(OC(=O)CCCCCCCCCCCCCCC(=O)O)c1O.
What is the InChIKey of 16-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)oxy-16-oxohexadecanoic acid?
The InChIKey is YIYJGLMOOCJUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO6/c1-18(2)19-17-20(25)24(23(19)29)30-22(28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-21(26)27/h17-18,25,29H,3-16H2,1-2H3,(H,26,27).
What are the key properties of 16-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)oxy-16-oxohexadecanoic acid?
16-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)oxy-16-oxohexadecanoic acid has a molecular weight of 425.57 g/mol, XLogP of 5.52, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(2,5-dihydroxy-3-propan-2-ylpyrrol-1-yl)oxy-16-oxohexadecanoic acid is sourced from PubChem (CID 54510757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).