8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctanoic acid

C12H17NO6 — CID 54549593

IUPAC8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctanoic acid
SMILESO=C(O)CCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C12H17NO6/c14-9-7-8-10(15)13(9)19-12(18)6-4-2-1-3-5-11(16)17/h7-8,14-15H,1-6H2,(H,16,17)
InChIKeyZIYVQDOLHJEFMD-UHFFFAOYSA-N
MW271.27 g/mol
LogP1.28
Rot. Bonds8

About 8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctanoic acid

8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctanoic acid (PubChem CID 54549593) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is 8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctanoic acid.

Molecular Properties

Compound Name8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctanoic acid
PubChem CID54549593
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctanoic acid
SMILESO=C(O)CCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C12H17NO6/c14-9-7-8-10(15)13(9)19-12(18)6-4-2-1-3-5-11(16)17/h7-8,14-15H,1-6H2,(H,16,17)
InChIKeyZIYVQDOLHJEFMD-UHFFFAOYSA-N
XLogP1.28
TPSA108.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.28
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

(2,5-Dihydroxypyrrol-1-yl) acetate
CID 53633352
(2,5-Dihydroxypyrrol-1-yl) prop-2-enoate
CID 53643718
(2,5-Dihydroxypyrrol-1-yl) hydrogen carbonate
CID 53696361
16-(2,5-Dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53736124
(2,5-Dihydroxypyrrol-1-yl) hexanoate
CID 53776568
(2,5-Dihydroxypyrrol-1-yl) adamantane-1-carboxylate
CID 53804822
(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminohexanoate
CID 53858988
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
(2,5-Dihydroxypyrrol-1-yl) 11-[[11-(2,5-dihydroxypyrrol-1-yl)oxy-11-oxoundecyl]disulfanyl]undecanoate
CID 54051648
(2,5-Dihydroxypyrrol-1-yl) octadec-9-enoate
CID 54084610
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
8-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoic acid
CID 54186927

Frequently Asked Questions

What is the IUPAC name of 8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctanoic acid?
The IUPAC name of 8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctanoic acid (CID 54549593) is 8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctanoic acid.
What is the SMILES notation for 8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctanoic acid?
The canonical SMILES for 8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctanoic acid is O=C(O)CCCCCCC(=O)On1c(O)ccc1O.
What is the InChIKey of 8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctanoic acid?
The InChIKey is ZIYVQDOLHJEFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6/c14-9-7-8-10(15)13(9)19-12(18)6-4-2-1-3-5-11(16)17/h7-8,14-15H,1-6H2,(H,16,17).
What are the key properties of 8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctanoic acid?
8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctanoic acid has a molecular weight of 271.27 g/mol, XLogP of 1.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,5-dihydroxypyrrol-1-yl)oxy-8-oxooctanoic acid is sourced from PubChem (CID 54549593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).