2-butyl-2-(2,5-dioxopyrrol-1-yl)octanoic acid

C16H25NO4 — CID 140535209

IUPAC2-butyl-2-(2,5-dioxopyrrol-1-yl)octanoic acid
SMILESCCCCCCC(CCCC)(C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C16H25NO4/c1-3-5-7-8-12-16(15(20)21,11-6-4-2)17-13(18)9-10-14(17)19/h9-10H,3-8,11-12H2,1-2H3,(H,20,21)
InChIKeyNSVZXLCJTBGIQH-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.90
Rot. Bonds10

About 2-butyl-2-(2,5-dioxopyrrol-1-yl)octanoic acid

2-butyl-2-(2,5-dioxopyrrol-1-yl)octanoic acid (PubChem CID 140535209) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-butyl-2-(2,5-dioxopyrrol-1-yl)octanoic acid.

Molecular Properties

Compound Name2-butyl-2-(2,5-dioxopyrrol-1-yl)octanoic acid
PubChem CID140535209
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name2-butyl-2-(2,5-dioxopyrrol-1-yl)octanoic acid
SMILESCCCCCCC(CCCC)(C(=O)O)N1C(=O)C=CC1=O
InChIInChI=1S/C16H25NO4/c1-3-5-7-8-12-16(15(20)21,11-6-4-2)17-13(18)9-10-14(17)19/h9-10H,3-8,11-12H2,1-2H3,(H,20,21)
InChIKeyNSVZXLCJTBGIQH-UHFFFAOYSA-N
XLogP2.90
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-(2-methylnonadecan-2-yl)pyrrole-2,5-dione
CID 139640710
2-(aziridin-1-yl)-2-butylheptanoic acid
CID 175159264
2,2-dibutyloctanoic acid;neodymium
CID 174758367
2-bromo-2-pentyloctanoic acid
CID 178066867
1-hexadecylpyrrole-2,5-dione
CID 4526314
triacontane-1,1,1-tricarboxylic acid
CID 141175641
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-butyl-2-chlorohexanoic acid
CID 178066863
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
octadecane-1,1,1-tricarboxylic acid
CID 57231234

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-(2,5-dioxopyrrol-1-yl)octanoic acid?
The IUPAC name of 2-butyl-2-(2,5-dioxopyrrol-1-yl)octanoic acid (CID 140535209) is 2-butyl-2-(2,5-dioxopyrrol-1-yl)octanoic acid.
What is the SMILES notation for 2-butyl-2-(2,5-dioxopyrrol-1-yl)octanoic acid?
The canonical SMILES for 2-butyl-2-(2,5-dioxopyrrol-1-yl)octanoic acid is CCCCCCC(CCCC)(C(=O)O)N1C(=O)C=CC1=O.
What is the InChIKey of 2-butyl-2-(2,5-dioxopyrrol-1-yl)octanoic acid?
The InChIKey is NSVZXLCJTBGIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-3-5-7-8-12-16(15(20)21,11-6-4-2)17-13(18)9-10-14(17)19/h9-10H,3-8,11-12H2,1-2H3,(H,20,21).
What are the key properties of 2-butyl-2-(2,5-dioxopyrrol-1-yl)octanoic acid?
2-butyl-2-(2,5-dioxopyrrol-1-yl)octanoic acid has a molecular weight of 295.38 g/mol, XLogP of 2.90, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-(2,5-dioxopyrrol-1-yl)octanoic acid is sourced from PubChem (CID 140535209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).