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

C14H16N2O8 — CID 90705432

IUPAC2,2-bis(2,5-dihydroxypyrrol-1-yl)hexanedioic acid
SMILESO=C(O)CCCC(C(=O)O)(n1c(O)ccc1O)n1c(O)ccc1O
InChIInChI=1S/C14H16N2O8/c17-8-3-4-9(18)15(8)14(13(23)24,7-1-2-12(21)22)16-10(19)5-6-11(16)20/h3-6,17-20H,1-2,7H2,(H,21,22)(H,23,24)
InChIKeyCNFIJYJQDLSVAU-UHFFFAOYSA-N
MW340.29 g/mol
LogP0.65
Rot. Bonds7

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

2,2-bis(2,5-dihydroxypyrrol-1-yl)hexanedioic acid (PubChem CID 90705432) has the molecular formula C14H16N2O8 and a molecular weight of 340.29 g/mol. Its IUPAC name is 2,2-bis(2,5-dihydroxypyrrol-1-yl)hexanedioic acid.

Molecular Properties

Compound Name2,2-bis(2,5-dihydroxypyrrol-1-yl)hexanedioic acid
PubChem CID90705432
Molecular FormulaC14H16N2O8
Molecular Weight340.29 g/mol
Exact Mass340.09
IUPAC Name2,2-bis(2,5-dihydroxypyrrol-1-yl)hexanedioic acid
SMILESO=C(O)CCCC(C(=O)O)(n1c(O)ccc1O)n1c(O)ccc1O
InChIInChI=1S/C14H16N2O8/c17-8-3-4-9(18)15(8)14(13(23)24,7-1-2-12(21)22)16-10(19)5-6-11(16)20/h3-6,17-20H,1-2,7H2,(H,21,22)(H,23,24)
InChIKeyCNFIJYJQDLSVAU-UHFFFAOYSA-N
XLogP0.65
TPSA165.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.29
LogP ≤ 50.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

2,2-Bis(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
CID 54169682
2,2-Bis(2,5-dihydroxypyrrol-1-yl)octanedioic acid
CID 54467247
2,2-Bis(2,5-dihydroxypyrrol-1-yl)dodecanoic acid
CID 53652373
2,2-Bis(2,5-dihydroxypyrrol-1-yl)propanoic acid
CID 53939140
2,2-Bis(2,5-dihydroxypyrrol-1-yl)butanedioic acid
CID 54222453
2,2-Bis(2,5-dihydroxypyrrol-1-yl)decanedioic acid
CID 91261020
2-(2,5-Dihydroxypyrrol-1-yl)-2-methylhexanedioic acid
CID 91297564

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2,5-dihydroxypyrrol-1-yl)hexanedioic acid?
The IUPAC name of 2,2-bis(2,5-dihydroxypyrrol-1-yl)hexanedioic acid (CID 90705432) is 2,2-bis(2,5-dihydroxypyrrol-1-yl)hexanedioic acid.
What is the SMILES notation for 2,2-bis(2,5-dihydroxypyrrol-1-yl)hexanedioic acid?
The canonical SMILES for 2,2-bis(2,5-dihydroxypyrrol-1-yl)hexanedioic acid is O=C(O)CCCC(C(=O)O)(n1c(O)ccc1O)n1c(O)ccc1O.
What is the InChIKey of 2,2-bis(2,5-dihydroxypyrrol-1-yl)hexanedioic acid?
The InChIKey is CNFIJYJQDLSVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O8/c17-8-3-4-9(18)15(8)14(13(23)24,7-1-2-12(21)22)16-10(19)5-6-11(16)20/h3-6,17-20H,1-2,7H2,(H,21,22)(H,23,24).
What are the key properties of 2,2-bis(2,5-dihydroxypyrrol-1-yl)hexanedioic acid?
2,2-bis(2,5-dihydroxypyrrol-1-yl)hexanedioic acid has a molecular weight of 340.29 g/mol, XLogP of 0.65, 7 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)hexanedioic acid is sourced from PubChem (CID 90705432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).