3-methylbutyl 3-(2,5-dioxopyrrol-1-yl)propanoate

C12H17NO4 — CID 69338033

IUPAC3-methylbutyl 3-(2,5-dioxopyrrol-1-yl)propanoate
SMILESCC(C)CCOC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C12H17NO4/c1-9(2)6-8-17-12(16)5-7-13-10(14)3-4-11(13)15/h3-4,9H,5-8H2,1-2H3
InChIKeyCHVAUTVADQOWCU-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.89
Rot. Bonds6

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

3-methylbutyl 3-(2,5-dioxopyrrol-1-yl)propanoate (PubChem CID 69338033) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-methylbutyl 3-(2,5-dioxopyrrol-1-yl)propanoate.

Molecular Properties

Compound Name3-methylbutyl 3-(2,5-dioxopyrrol-1-yl)propanoate
PubChem CID69338033
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name3-methylbutyl 3-(2,5-dioxopyrrol-1-yl)propanoate
SMILESCC(C)CCOC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C12H17NO4/c1-9(2)6-8-17-12(16)5-7-13-10(14)3-4-11(13)15/h3-4,9H,5-8H2,1-2H3
InChIKeyCHVAUTVADQOWCU-UHFFFAOYSA-N
XLogP0.89
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 ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 3-(2,5-dioxopyrrol-1-yl)propanoate?
The IUPAC name of 3-methylbutyl 3-(2,5-dioxopyrrol-1-yl)propanoate (CID 69338033) is 3-methylbutyl 3-(2,5-dioxopyrrol-1-yl)propanoate.
What is the SMILES notation for 3-methylbutyl 3-(2,5-dioxopyrrol-1-yl)propanoate?
The canonical SMILES for 3-methylbutyl 3-(2,5-dioxopyrrol-1-yl)propanoate is CC(C)CCOC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of 3-methylbutyl 3-(2,5-dioxopyrrol-1-yl)propanoate?
The InChIKey is CHVAUTVADQOWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-9(2)6-8-17-12(16)5-7-13-10(14)3-4-11(13)15/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 3-methylbutyl 3-(2,5-dioxopyrrol-1-yl)propanoate?
3-methylbutyl 3-(2,5-dioxopyrrol-1-yl)propanoate has a molecular weight of 239.27 g/mol, XLogP of 0.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 3-(2,5-dioxopyrrol-1-yl)propanoate is sourced from PubChem (CID 69338033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).