2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid

C12H17NO4 — CID 19591320

IUPAC2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid
SMILESCCCCC(C(=O)O)N1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C12H17NO4/c1-4-5-6-9(12(16)17)13-10(14)7(2)8(3)11(13)15/h9H,4-6H2,1-3H3,(H,16,17)
InChIKeyCCWWPXMUDICTQY-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.34
Rot. Bonds5

About 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid

2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid (PubChem CID 19591320) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid.

Molecular Properties

Compound Name2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid
PubChem CID19591320
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid
SMILESCCCCC(C(=O)O)N1C(=O)C(C)=C(C)C1=O
InChIInChI=1S/C12H17NO4/c1-4-5-6-9(12(16)17)13-10(14)7(2)8(3)11(13)15/h9H,4-6H2,1-3H3,(H,16,17)
InChIKeyCCWWPXMUDICTQY-UHFFFAOYSA-N
XLogP1.34
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dioxothiomorpholin-4-yl)hexanoic acid
CID 104570388
2-(2,5-dioxopyrrol-1-yl)octanoic acid
CID 21116846
2-(2,5-dioxopyrrol-1-yl)undecanoic acid
CID 18477222
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 103551429
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)hexanoic acid
CID 54892623
2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 102689276
2-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoic acid
CID 61036684
ethyl (2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate
CID 7334179
2-[11-(1-carboxypentyl)-4,6,10,12-tetraoxo-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-5-yl]hexanoic acid
CID 68620304
2-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)pentanoic acid
CID 4179650
3,4-dimethyl-1-pentan-2-ylpyrrole-2,5-dione
CID 90931087
2-(1,3-dioxo-2-azaspiro[4.6]undecan-2-yl)hexanoic acid
CID 43470102

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid?
The IUPAC name of 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid (CID 19591320) is 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid.
What is the SMILES notation for 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid?
The canonical SMILES for 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid is CCCCC(C(=O)O)N1C(=O)C(C)=C(C)C1=O.
What is the InChIKey of 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid?
The InChIKey is CCWWPXMUDICTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-4-5-6-9(12(16)17)13-10(14)7(2)8(3)11(13)15/h9H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid?
2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid has a molecular weight of 239.27 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexanoic acid is sourced from PubChem (CID 19591320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).