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

C20H26N2O8Zn — CID 161307776

IUPACbis(5-(3-methyl-2,5-dioxopyrrol-1-yl)pentanoic acid);zinc
SMILESCC1=CC(=O)N(CCCCC(=O)O)C1=O.CC1=CC(=O)N(CCCCC(=O)O)C1=O.[Zn]
InChIInChI=1S/2C10H13NO4.Zn/c2*1-7-6-8(12)11(10(7)15)5-3-2-4-9(13)14;/h2*6H,2-5H2,1H3,(H,13,14);
InChIKeyVIMGLKCVIWLYMM-UHFFFAOYSA-N
MW487.82 g/mol
LogP1.11
Rot. Bonds10

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

bis(5-(3-methyl-2,5-dioxopyrrol-1-yl)pentanoic acid);zinc (PubChem CID 161307776) has the molecular formula C20H26N2O8Zn and a molecular weight of 487.82 g/mol. Its IUPAC name is bis(5-(3-methyl-2,5-dioxopyrrol-1-yl)pentanoic acid);zinc.

Molecular Properties

Compound Namebis(5-(3-methyl-2,5-dioxopyrrol-1-yl)pentanoic acid);zinc
PubChem CID161307776
Molecular FormulaC20H26N2O8Zn
Molecular Weight487.82 g/mol
Exact Mass486.10
IUPAC Namebis(5-(3-methyl-2,5-dioxopyrrol-1-yl)pentanoic acid);zinc
SMILESCC1=CC(=O)N(CCCCC(=O)O)C1=O.CC1=CC(=O)N(CCCCC(=O)O)C1=O.[Zn]
InChIInChI=1S/2C10H13NO4.Zn/c2*1-7-6-8(12)11(10(7)15)5-3-2-4-9(13)14;/h2*6H,2-5H2,1H3,(H,13,14);
InChIKeyVIMGLKCVIWLYMM-UHFFFAOYSA-N
XLogP1.11
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.82
LogP ≤ 51.11
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(5-(3-methyl-2,5-dioxopyrrol-1-yl)pentanoic acid);zinc?
The IUPAC name of bis(5-(3-methyl-2,5-dioxopyrrol-1-yl)pentanoic acid);zinc (CID 161307776) is bis(5-(3-methyl-2,5-dioxopyrrol-1-yl)pentanoic acid);zinc.
What is the SMILES notation for bis(5-(3-methyl-2,5-dioxopyrrol-1-yl)pentanoic acid);zinc?
The canonical SMILES for bis(5-(3-methyl-2,5-dioxopyrrol-1-yl)pentanoic acid);zinc is CC1=CC(=O)N(CCCCC(=O)O)C1=O.CC1=CC(=O)N(CCCCC(=O)O)C1=O.[Zn].
What is the InChIKey of bis(5-(3-methyl-2,5-dioxopyrrol-1-yl)pentanoic acid);zinc?
The InChIKey is VIMGLKCVIWLYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H13NO4.Zn/c2*1-7-6-8(12)11(10(7)15)5-3-2-4-9(13)14;/h2*6H,2-5H2,1H3,(H,13,14);.
What are the key properties of bis(5-(3-methyl-2,5-dioxopyrrol-1-yl)pentanoic acid);zinc?
bis(5-(3-methyl-2,5-dioxopyrrol-1-yl)pentanoic acid);zinc has a molecular weight of 487.82 g/mol, XLogP of 1.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-(3-methyl-2,5-dioxopyrrol-1-yl)pentanoic acid);zinc is sourced from PubChem (CID 161307776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).