bis(6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid);zinc

C22H30N2O8Zn — CID 158383757

IUPACbis(6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid);zinc
SMILESCC1=CC(=O)N(CCCCCC(=O)O)C1=O.CC1=CC(=O)N(CCCCCC(=O)O)C1=O.[Zn]
InChIInChI=1S/2C11H15NO4.Zn/c2*1-8-7-9(13)12(11(8)16)6-4-2-3-5-10(14)15;/h2*7H,2-6H2,1H3,(H,14,15);
InChIKeyGWCQNPSCVHQTKS-UHFFFAOYSA-N
MW515.88 g/mol
LogP1.89
Rot. Bonds12

About bis(6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid);zinc

bis(6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid);zinc (PubChem CID 158383757) has the molecular formula C22H30N2O8Zn and a molecular weight of 515.88 g/mol. Its IUPAC name is bis(6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid);zinc.

Molecular Properties

Compound Namebis(6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid);zinc
PubChem CID158383757
Molecular FormulaC22H30N2O8Zn
Molecular Weight515.88 g/mol
Exact Mass514.13
IUPAC Namebis(6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid);zinc
SMILESCC1=CC(=O)N(CCCCCC(=O)O)C1=O.CC1=CC(=O)N(CCCCCC(=O)O)C1=O.[Zn]
InChIInChI=1S/2C11H15NO4.Zn/c2*1-8-7-9(13)12(11(8)16)6-4-2-3-5-10(14)15;/h2*7H,2-6H2,1H3,(H,14,15);
InChIKeyGWCQNPSCVHQTKS-UHFFFAOYSA-N
XLogP1.89
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.88
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid);zinc?
The IUPAC name of bis(6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid);zinc (CID 158383757) is bis(6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid);zinc.
What is the SMILES notation for bis(6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid);zinc?
The canonical SMILES for bis(6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid);zinc is CC1=CC(=O)N(CCCCCC(=O)O)C1=O.CC1=CC(=O)N(CCCCCC(=O)O)C1=O.[Zn].
What is the InChIKey of bis(6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid);zinc?
The InChIKey is GWCQNPSCVHQTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H15NO4.Zn/c2*1-8-7-9(13)12(11(8)16)6-4-2-3-5-10(14)15;/h2*7H,2-6H2,1H3,(H,14,15);.
What are the key properties of bis(6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid);zinc?
bis(6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid);zinc has a molecular weight of 515.88 g/mol, XLogP of 1.89, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid);zinc is sourced from PubChem (CID 158383757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).