butyl 4-(2,5-dioxopyrrol-1-yl)butanoate

C12H17NO4 — CID 69336081

IUPACbutyl 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESCCCCOC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H17NO4/c1-2-3-9-17-12(16)5-4-8-13-10(14)6-7-11(13)15/h6-7H,2-5,8-9H2,1H3
InChIKeyXJXXSIPJBIJHNW-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.03
Rot. Bonds7

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

butyl 4-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 69336081) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is butyl 4-(2,5-dioxopyrrol-1-yl)butanoate.

Molecular Properties

Compound Namebutyl 4-(2,5-dioxopyrrol-1-yl)butanoate
PubChem CID69336081
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namebutyl 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESCCCCOC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H17NO4/c1-2-3-9-17-12(16)5-4-8-13-10(14)6-7-11(13)15/h6-7H,2-5,8-9H2,1H3
InChIKeyXJXXSIPJBIJHNW-UHFFFAOYSA-N
XLogP1.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
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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Related Compounds

4-Maleimidobutyric Acid
CID 3404904
Methyl 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanoate
CID 11629774
Sodium 4-maleimidobutyrate
CID 121347902
ethyl (E)-4-oxo-4-(2-oxopyrrolidin-1-yl)but-2-enoate
CID 101480461
ethyl 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanoate
CID 11171588
2-Methylpropoxycarbonyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 15755510
4-Ethoxybutyl 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 17857411
3-(2,5-Dioxopyrrol-1-yl)propyl acetate
CID 19748567
4-(2,5-Dioxopyrrol-1-yl)butanoate
CID 22907752
N-Maleoyl-5-NH2butyric acid,Et ester
CID 23274068
N-Maleoyl-6-NH2hexanoic acid,ET ester
CID 23274571
4-(2,5-Dioxopyrrol-1-yl)butyl acetate
CID 54400420

Frequently Asked Questions

What is the IUPAC name of butyl 4-(2,5-dioxopyrrol-1-yl)butanoate?
The IUPAC name of butyl 4-(2,5-dioxopyrrol-1-yl)butanoate (CID 69336081) is butyl 4-(2,5-dioxopyrrol-1-yl)butanoate.
What is the SMILES notation for butyl 4-(2,5-dioxopyrrol-1-yl)butanoate?
The canonical SMILES for butyl 4-(2,5-dioxopyrrol-1-yl)butanoate is CCCCOC(=O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of butyl 4-(2,5-dioxopyrrol-1-yl)butanoate?
The InChIKey is XJXXSIPJBIJHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-2-3-9-17-12(16)5-4-8-13-10(14)6-7-11(13)15/h6-7H,2-5,8-9H2,1H3.
What are the key properties of butyl 4-(2,5-dioxopyrrol-1-yl)butanoate?
butyl 4-(2,5-dioxopyrrol-1-yl)butanoate has a molecular weight of 239.27 g/mol, XLogP of 1.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 69336081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).