bis(2,5-dihydroxypyrrol-1-yl) 3-propanoylpentanedioate

C16H18N2O9 — CID 91473077

IUPACbis(2,5-dihydroxypyrrol-1-yl) 3-propanoylpentanedioate
SMILESCCC(=O)C(CC(=O)On1c(O)ccc1O)CC(=O)On1c(O)ccc1O
InChIInChI=1S/C16H18N2O9/c1-2-10(19)9(7-15(24)26-17-11(20)3-4-12(17)21)8-16(25)27-18-13(22)5-6-14(18)23/h3-6,9,20-23H,2,7-8H2,1H3
InChIKeyAGBOOVHKPOMZKD-UHFFFAOYSA-N
MW382.33 g/mol
LogP0.10
Rot. Bonds8

About bis(2,5-dihydroxypyrrol-1-yl) 3-propanoylpentanedioate

bis(2,5-dihydroxypyrrol-1-yl) 3-propanoylpentanedioate (PubChem CID 91473077) has the molecular formula C16H18N2O9 and a molecular weight of 382.33 g/mol. Its IUPAC name is bis(2,5-dihydroxypyrrol-1-yl) 3-propanoylpentanedioate.

Molecular Properties

Compound Namebis(2,5-dihydroxypyrrol-1-yl) 3-propanoylpentanedioate
PubChem CID91473077
Molecular FormulaC16H18N2O9
Molecular Weight382.33 g/mol
Exact Mass382.10
IUPAC Namebis(2,5-dihydroxypyrrol-1-yl) 3-propanoylpentanedioate
SMILESCCC(=O)C(CC(=O)On1c(O)ccc1O)CC(=O)On1c(O)ccc1O
InChIInChI=1S/C16H18N2O9/c1-2-10(19)9(7-15(24)26-17-11(20)3-4-12(17)21)8-16(25)27-18-13(22)5-6-14(18)23/h3-6,9,20-23H,2,7-8H2,1H3
InChIKeyAGBOOVHKPOMZKD-UHFFFAOYSA-N
XLogP0.10
TPSA160.45 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.33
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of bis(2,5-dihydroxypyrrol-1-yl) 3-propanoylpentanedioate?
The IUPAC name of bis(2,5-dihydroxypyrrol-1-yl) 3-propanoylpentanedioate (CID 91473077) is bis(2,5-dihydroxypyrrol-1-yl) 3-propanoylpentanedioate.
What is the SMILES notation for bis(2,5-dihydroxypyrrol-1-yl) 3-propanoylpentanedioate?
The canonical SMILES for bis(2,5-dihydroxypyrrol-1-yl) 3-propanoylpentanedioate is CCC(=O)C(CC(=O)On1c(O)ccc1O)CC(=O)On1c(O)ccc1O.
What is the InChIKey of bis(2,5-dihydroxypyrrol-1-yl) 3-propanoylpentanedioate?
The InChIKey is AGBOOVHKPOMZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O9/c1-2-10(19)9(7-15(24)26-17-11(20)3-4-12(17)21)8-16(25)27-18-13(22)5-6-14(18)23/h3-6,9,20-23H,2,7-8H2,1H3.
What are the key properties of bis(2,5-dihydroxypyrrol-1-yl) 3-propanoylpentanedioate?
bis(2,5-dihydroxypyrrol-1-yl) 3-propanoylpentanedioate has a molecular weight of 382.33 g/mol, XLogP of 0.10, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-dihydroxypyrrol-1-yl) 3-propanoylpentanedioate is sourced from PubChem (CID 91473077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).