butyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate

C17H20N2O6 — CID 118547249

IUPACbutyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate
SMILESCCCCOC(=O)CCC(CN1C(=O)C=CC1=O)N1C(=O)C=CC1=O
InChIInChI=1S/C17H20N2O6/c1-2-3-10-25-17(24)9-4-12(19-15(22)7-8-16(19)23)11-18-13(20)5-6-14(18)21/h5-8,12H,2-4,9-11H2,1H3
InChIKeyPBELLAJVWJHCRD-UHFFFAOYSA-N
MW348.36 g/mol
LogP0.33
Rot. Bonds9

About butyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate

butyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate (PubChem CID 118547249) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is butyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate.

Molecular Properties

Compound Namebutyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate
PubChem CID118547249
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Namebutyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate
SMILESCCCCOC(=O)CCC(CN1C(=O)C=CC1=O)N1C(=O)C=CC1=O
InChIInChI=1S/C17H20N2O6/c1-2-3-10-25-17(24)9-4-12(19-15(22)7-8-16(19)23)11-18-13(20)5-6-14(18)21/h5-8,12H,2-4,9-11H2,1H3
InChIKeyPBELLAJVWJHCRD-UHFFFAOYSA-N
XLogP0.33
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate?
The IUPAC name of butyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate (CID 118547249) is butyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate.
What is the SMILES notation for butyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate?
The canonical SMILES for butyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate is CCCCOC(=O)CCC(CN1C(=O)C=CC1=O)N1C(=O)C=CC1=O.
What is the InChIKey of butyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate?
The InChIKey is PBELLAJVWJHCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-2-3-10-25-17(24)9-4-12(19-15(22)7-8-16(19)23)11-18-13(20)5-6-14(18)21/h5-8,12H,2-4,9-11H2,1H3.
What are the key properties of butyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate?
butyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate has a molecular weight of 348.36 g/mol, XLogP of 0.33, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate is sourced from PubChem (CID 118547249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).