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

C16H20N2O8 — CID 54467247

IUPAC2,2-bis(2,5-dihydroxypyrrol-1-yl)octanedioic acid
SMILESO=C(O)CCCCCC(C(=O)O)(n1c(O)ccc1O)n1c(O)ccc1O
InChIInChI=1S/C16H20N2O8/c19-10-5-6-11(20)17(10)16(15(25)26,9-3-1-2-4-14(23)24)18-12(21)7-8-13(18)22/h5-8,19-22H,1-4,9H2,(H,23,24)(H,25,26)
InChIKeyXFUGYMOWVKUBNO-UHFFFAOYSA-N
MW368.34 g/mol
LogP1.43
Rot. Bonds9

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

2,2-bis(2,5-dihydroxypyrrol-1-yl)octanedioic acid (PubChem CID 54467247) has the molecular formula C16H20N2O8 and a molecular weight of 368.34 g/mol. Its IUPAC name is 2,2-bis(2,5-dihydroxypyrrol-1-yl)octanedioic acid.

Molecular Properties

Compound Name2,2-bis(2,5-dihydroxypyrrol-1-yl)octanedioic acid
PubChem CID54467247
Molecular FormulaC16H20N2O8
Molecular Weight368.34 g/mol
Exact Mass368.12
IUPAC Name2,2-bis(2,5-dihydroxypyrrol-1-yl)octanedioic acid
SMILESO=C(O)CCCCCC(C(=O)O)(n1c(O)ccc1O)n1c(O)ccc1O
InChIInChI=1S/C16H20N2O8/c19-10-5-6-11(20)17(10)16(15(25)26,9-3-1-2-4-14(23)24)18-12(21)7-8-13(18)22/h5-8,19-22H,1-4,9H2,(H,23,24)(H,25,26)
InChIKeyXFUGYMOWVKUBNO-UHFFFAOYSA-N
XLogP1.43
TPSA165.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.34
LogP ≤ 51.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,2-bis(2,5-dihydroxypyrrol-1-yl)octanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-Bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid
CID 54095183
2,2-Bis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
CID 54169682
Bis(2,5-dihydroxypyrrol-1-yl) octanedioate
CID 54365501
2,2-Bis(2,5-dihydroxypyrrol-1-yl)hexanedioic acid
CID 90705432
2,2-Bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)heptanedioic acid
CID 91392898
2,2-Bis(2,5-dihydroxypyrrol-1-yl)dodecanoic acid
CID 53652373
7,9-Bis(2,5-dihydroxypyrrol-1-yl)pentadecane-1,7,9,15-tetracarboxylic acid
CID 53694085
2,2-Bis(2,5-dihydroxypyrrol-1-yl)propanoic acid
CID 53939140
11-[[10-Carboxy-1-(2,5-dihydroxypyrrol-1-yl)decyl]disulfanyl]-11-(2,5-dihydroxypyrrol-1-yl)undecanoic acid
CID 54076955
Bis(2,5-dihydroxypyrrol-1-yl) dodecanedioate
CID 54083815
2-[[1-Carboxy-10-(2,5-dihydroxypyrrol-1-yl)decyl]disulfanyl]-11-(2,5-dihydroxypyrrol-1-yl)undecanoic acid
CID 54199866
2,2-Bis(2,5-dihydroxypyrrol-1-yl)butanedioic acid
CID 54222453

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2,5-dihydroxypyrrol-1-yl)octanedioic acid?
The IUPAC name of 2,2-bis(2,5-dihydroxypyrrol-1-yl)octanedioic acid (CID 54467247) is 2,2-bis(2,5-dihydroxypyrrol-1-yl)octanedioic acid.
What is the SMILES notation for 2,2-bis(2,5-dihydroxypyrrol-1-yl)octanedioic acid?
The canonical SMILES for 2,2-bis(2,5-dihydroxypyrrol-1-yl)octanedioic acid is O=C(O)CCCCCC(C(=O)O)(n1c(O)ccc1O)n1c(O)ccc1O.
What is the InChIKey of 2,2-bis(2,5-dihydroxypyrrol-1-yl)octanedioic acid?
The InChIKey is XFUGYMOWVKUBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O8/c19-10-5-6-11(20)17(10)16(15(25)26,9-3-1-2-4-14(23)24)18-12(21)7-8-13(18)22/h5-8,19-22H,1-4,9H2,(H,23,24)(H,25,26).
What are the key properties of 2,2-bis(2,5-dihydroxypyrrol-1-yl)octanedioic acid?
2,2-bis(2,5-dihydroxypyrrol-1-yl)octanedioic acid has a molecular weight of 368.34 g/mol, XLogP of 1.43, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2,5-dihydroxypyrrol-1-yl)octanedioic acid is sourced from PubChem (CID 54467247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).