butyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate

C12H17NO4 — CID 126698976

IUPACbutyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate
SMILESCCCCOC(=O)CCN1C(=O)C=C(C)C1=O
InChIInChI=1S/C12H17NO4/c1-3-4-7-17-11(15)5-6-13-10(14)8-9(2)12(13)16/h8H,3-7H2,1-2H3
InChIKeyKCEDMVLDBNTHPG-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.03
Rot. Bonds6

About butyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate

butyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate (PubChem CID 126698976) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is butyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate.

Molecular Properties

Compound Namebutyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate
PubChem CID126698976
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namebutyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate
SMILESCCCCOC(=O)CCN1C(=O)C=C(C)C1=O
InChIInChI=1S/C12H17NO4/c1-3-4-7-17-11(15)5-6-13-10(14)8-9(2)12(13)16/h8H,3-7H2,1-2H3
InChIKeyKCEDMVLDBNTHPG-UHFFFAOYSA-N
XLogP1.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate?
The IUPAC name of butyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate (CID 126698976) is butyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate.
What is the SMILES notation for butyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate?
The canonical SMILES for butyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate is CCCCOC(=O)CCN1C(=O)C=C(C)C1=O.
What is the InChIKey of butyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate?
The InChIKey is KCEDMVLDBNTHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-4-7-17-11(15)5-6-13-10(14)8-9(2)12(13)16/h8H,3-7H2,1-2H3.
What are the key properties of butyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate?
butyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate has a molecular weight of 239.27 g/mol, XLogP of 1.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(3-methyl-2,5-dioxopyrrol-1-yl)propanoate is sourced from PubChem (CID 126698976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).