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

C18H24N2O8 — CID 91261020

IUPAC2,2-bis(2,5-dihydroxypyrrol-1-yl)decanedioic acid
SMILESO=C(O)CCCCCCCC(C(=O)O)(n1c(O)ccc1O)n1c(O)ccc1O
InChIInChI=1S/C18H24N2O8/c21-12-7-8-13(22)19(12)18(17(27)28,20-14(23)9-10-15(20)24)11-5-3-1-2-4-6-16(25)26/h7-10,21-24H,1-6,11H2,(H,25,26)(H,27,28)
InChIKeyKAXJIMAKWPXCDM-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.21
Rot. Bonds11

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

2,2-bis(2,5-dihydroxypyrrol-1-yl)decanedioic acid (PubChem CID 91261020) has the molecular formula C18H24N2O8 and a molecular weight of 396.40 g/mol. Its IUPAC name is 2,2-bis(2,5-dihydroxypyrrol-1-yl)decanedioic acid.

Molecular Properties

Compound Name2,2-bis(2,5-dihydroxypyrrol-1-yl)decanedioic acid
PubChem CID91261020
Molecular FormulaC18H24N2O8
Molecular Weight396.40 g/mol
Exact Mass396.15
IUPAC Name2,2-bis(2,5-dihydroxypyrrol-1-yl)decanedioic acid
SMILESO=C(O)CCCCCCCC(C(=O)O)(n1c(O)ccc1O)n1c(O)ccc1O
InChIInChI=1S/C18H24N2O8/c21-12-7-8-13(22)19(12)18(17(27)28,20-14(23)9-10-15(20)24)11-5-3-1-2-4-6-16(25)26/h7-10,21-24H,1-6,11H2,(H,25,26)(H,27,28)
InChIKeyKAXJIMAKWPXCDM-UHFFFAOYSA-N
XLogP2.21
TPSA165.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.40
LogP ≤ 52.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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)octanedioic acid
CID 54467247
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

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2,5-dihydroxypyrrol-1-yl)decanedioic acid?
The IUPAC name of 2,2-bis(2,5-dihydroxypyrrol-1-yl)decanedioic acid (CID 91261020) is 2,2-bis(2,5-dihydroxypyrrol-1-yl)decanedioic acid.
What is the SMILES notation for 2,2-bis(2,5-dihydroxypyrrol-1-yl)decanedioic acid?
The canonical SMILES for 2,2-bis(2,5-dihydroxypyrrol-1-yl)decanedioic acid is O=C(O)CCCCCCCC(C(=O)O)(n1c(O)ccc1O)n1c(O)ccc1O.
What is the InChIKey of 2,2-bis(2,5-dihydroxypyrrol-1-yl)decanedioic acid?
The InChIKey is KAXJIMAKWPXCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O8/c21-12-7-8-13(22)19(12)18(17(27)28,20-14(23)9-10-15(20)24)11-5-3-1-2-4-6-16(25)26/h7-10,21-24H,1-6,11H2,(H,25,26)(H,27,28).
What are the key properties of 2,2-bis(2,5-dihydroxypyrrol-1-yl)decanedioic acid?
2,2-bis(2,5-dihydroxypyrrol-1-yl)decanedioic acid has a molecular weight of 396.40 g/mol, XLogP of 2.21, 11 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)decanedioic acid is sourced from PubChem (CID 91261020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).