2-(2,5-dihydroxypyrrol-1-yl)octanedioic acid

C12H17NO6 — CID 57014627

IUPAC2-(2,5-dihydroxypyrrol-1-yl)octanedioic acid
SMILESO=C(O)CCCCCC(C(=O)O)n1c(O)ccc1O
InChIInChI=1S/C12H17NO6/c14-9-6-7-10(15)13(9)8(12(18)19)4-2-1-3-5-11(16)17/h6-8,14-15H,1-5H2,(H,16,17)(H,18,19)
InChIKeySCYKQBSEMIATNJ-UHFFFAOYSA-N
MW271.27 g/mol
LogP1.56
Rot. Bonds8

About 2-(2,5-dihydroxypyrrol-1-yl)octanedioic acid

2-(2,5-dihydroxypyrrol-1-yl)octanedioic acid (PubChem CID 57014627) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is 2-(2,5-dihydroxypyrrol-1-yl)octanedioic acid.

Molecular Properties

Compound Name2-(2,5-dihydroxypyrrol-1-yl)octanedioic acid
PubChem CID57014627
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name2-(2,5-dihydroxypyrrol-1-yl)octanedioic acid
SMILESO=C(O)CCCCCC(C(=O)O)n1c(O)ccc1O
InChIInChI=1S/C12H17NO6/c14-9-6-7-10(15)13(9)8(12(18)19)4-2-1-3-5-11(16)17/h6-8,14-15H,1-5H2,(H,16,17)(H,18,19)
InChIKeySCYKQBSEMIATNJ-UHFFFAOYSA-N
XLogP1.56
TPSA119.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-(2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 53646830
2-(2,5-Dihydroxypyrrol-1-yl)-2,3-disulfooctanedioic acid
CID 53723957
16-(2,5-Dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53736124
(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminohexanoate
CID 53858988
(2S)-5-amino-2-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 54113363
(2,5-Dihydroxypyrrol-1-yl) hexadecanoate
CID 54247195
2-(2,5-Dihydroxypyrrol-1-yl)butanedioic acid
CID 54377837
2,2-Bis(2,5-dihydroxypyrrol-1-yl)octanedioic acid
CID 54467247
10-(2,5-Dihydroxypyrrol-1-yl)undec-2-enoic acid
CID 90702857
(2S)-2-(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
CID 90753351
16-(2,5-Dihydroxypyrrol-1-yl)-16-sulfohexadecanoic acid
CID 91219946
(2S)-5-(diaminomethylideneamino)-2-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 123914070

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)octanedioic acid?
The IUPAC name of 2-(2,5-dihydroxypyrrol-1-yl)octanedioic acid (CID 57014627) is 2-(2,5-dihydroxypyrrol-1-yl)octanedioic acid.
What is the SMILES notation for 2-(2,5-dihydroxypyrrol-1-yl)octanedioic acid?
The canonical SMILES for 2-(2,5-dihydroxypyrrol-1-yl)octanedioic acid is O=C(O)CCCCCC(C(=O)O)n1c(O)ccc1O.
What is the InChIKey of 2-(2,5-dihydroxypyrrol-1-yl)octanedioic acid?
The InChIKey is SCYKQBSEMIATNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6/c14-9-6-7-10(15)13(9)8(12(18)19)4-2-1-3-5-11(16)17/h6-8,14-15H,1-5H2,(H,16,17)(H,18,19).
What are the key properties of 2-(2,5-dihydroxypyrrol-1-yl)octanedioic acid?
2-(2,5-dihydroxypyrrol-1-yl)octanedioic acid has a molecular weight of 271.27 g/mol, XLogP of 1.56, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dihydroxypyrrol-1-yl)octanedioic acid is sourced from PubChem (CID 57014627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).