11-(3-methyl-2,5-dioxopyrrol-1-yl)undecanoic acid

C16H25NO4 — CID 54225527

IUPAC11-(3-methyl-2,5-dioxopyrrol-1-yl)undecanoic acid
SMILESCC1=CC(=O)N(CCCCCCCCCCC(=O)O)C1=O
InChIInChI=1S/C16H25NO4/c1-13-12-14(18)17(16(13)21)11-9-7-5-3-2-4-6-8-10-15(19)20/h12H,2-11H2,1H3,(H,19,20)
InChIKeyQFOSOHKFTKNRES-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.90
Rot. Bonds11

About 11-(3-methyl-2,5-dioxopyrrol-1-yl)undecanoic acid

11-(3-methyl-2,5-dioxopyrrol-1-yl)undecanoic acid (PubChem CID 54225527) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 11-(3-methyl-2,5-dioxopyrrol-1-yl)undecanoic acid.

Molecular Properties

Compound Name11-(3-methyl-2,5-dioxopyrrol-1-yl)undecanoic acid
PubChem CID54225527
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name11-(3-methyl-2,5-dioxopyrrol-1-yl)undecanoic acid
SMILESCC1=CC(=O)N(CCCCCCCCCCC(=O)O)C1=O
InChIInChI=1S/C16H25NO4/c1-13-12-14(18)17(16(13)21)11-9-7-5-3-2-4-6-8-10-15(19)20/h12H,2-11H2,1H3,(H,19,20)
InChIKeyQFOSOHKFTKNRES-UHFFFAOYSA-N
XLogP2.90
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
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

2,5-Dihydro-2,5-dioxo-1H-pyrrole-1-octanoic acid
CID 92656
AM-10
CID 4618600
7-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)heptanoic acid
CID 10513373
epsilon-N-citraconylaminocaproate
CID 191265
9-(2,5-dioxopyrrol-1-yl)nonanoic Acid
CID 10729548
10-(2,5-dioxopyrrol-1-yl)decanoic Acid
CID 10801786
12-Maleimido-dodecanoic Acid
CID 15256755
7-[Acryloyl(nonyl)amino]heptanoic acid
CID 71399865
Maleimidoundecanoic acid
CID 18477222
1H-Pyrrole-1-hexanoic acid, 2,5-dihydro-3,4-dimethyl-2,5-dioxo-
CID 586721
8-(3-Bromo-2,5-dioxopyrrol-1-yl)octanoic acid
CID 10543559
11-[Ethyl(prop-2-enoyl)amino]undecanoic acid
CID 10779353

Frequently Asked Questions

What is the IUPAC name of 11-(3-methyl-2,5-dioxopyrrol-1-yl)undecanoic acid?
The IUPAC name of 11-(3-methyl-2,5-dioxopyrrol-1-yl)undecanoic acid (CID 54225527) is 11-(3-methyl-2,5-dioxopyrrol-1-yl)undecanoic acid.
What is the SMILES notation for 11-(3-methyl-2,5-dioxopyrrol-1-yl)undecanoic acid?
The canonical SMILES for 11-(3-methyl-2,5-dioxopyrrol-1-yl)undecanoic acid is CC1=CC(=O)N(CCCCCCCCCCC(=O)O)C1=O.
What is the InChIKey of 11-(3-methyl-2,5-dioxopyrrol-1-yl)undecanoic acid?
The InChIKey is QFOSOHKFTKNRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-13-12-14(18)17(16(13)21)11-9-7-5-3-2-4-6-8-10-15(19)20/h12H,2-11H2,1H3,(H,19,20).
What are the key properties of 11-(3-methyl-2,5-dioxopyrrol-1-yl)undecanoic acid?
11-(3-methyl-2,5-dioxopyrrol-1-yl)undecanoic acid has a molecular weight of 295.38 g/mol, XLogP of 2.90, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-methyl-2,5-dioxopyrrol-1-yl)undecanoic acid is sourced from PubChem (CID 54225527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).