12-(2,5-dioxopyrrol-1-yl)dodecanoic acid

C16H25NO4 — CID 15256755

IUPAC12-(2,5-dioxopyrrol-1-yl)dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C16H25NO4/c18-14-11-12-15(19)17(14)13-9-7-5-3-1-2-4-6-8-10-16(20)21/h11-12H,1-10,13H2,(H,20,21)
InChIKeyLXUJDQIPENZJIV-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.90
Rot. Bonds12

About 12-(2,5-dioxopyrrol-1-yl)dodecanoic acid

12-(2,5-dioxopyrrol-1-yl)dodecanoic acid (PubChem CID 15256755) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 12-(2,5-dioxopyrrol-1-yl)dodecanoic acid.

Molecular Properties

Compound Name12-(2,5-dioxopyrrol-1-yl)dodecanoic acid
PubChem CID15256755
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name12-(2,5-dioxopyrrol-1-yl)dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C16H25NO4/c18-14-11-12-15(19)17(14)13-9-7-5-3-1-2-4-6-8-10-16(20)21/h11-12H,1-10,13H2,(H,20,21)
InChIKeyLXUJDQIPENZJIV-UHFFFAOYSA-N
XLogP2.90
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
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
6-Maleimidohexanoic acid
CID 573683
AM-10
CID 4618600
7-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)heptanoic acid
CID 10513373
9-(2,5-dioxopyrrol-1-yl)nonanoic Acid
CID 10729548
10-(2,5-dioxopyrrol-1-yl)decanoic Acid
CID 10801786
7-[Acryloyl(nonyl)amino]heptanoic acid
CID 71399865
Maleimidoundecanoic acid
CID 18477222
4-(Maleimidoethyl)cyclohexane carboxylic acid
CID 54129126
sodium 11-(N-ethylacrylamido)-undecanoate
CID 101692532
6-(2,5-Dioxopyrrol-1-yl)-6-fluorohexanoic acid
CID 156695626
6-(2,5-Dioxopyrrol-1-yl)-2-fluorohexanoic acid
CID 175311184

Frequently Asked Questions

What is the IUPAC name of 12-(2,5-dioxopyrrol-1-yl)dodecanoic acid?
The IUPAC name of 12-(2,5-dioxopyrrol-1-yl)dodecanoic acid (CID 15256755) is 12-(2,5-dioxopyrrol-1-yl)dodecanoic acid.
What is the SMILES notation for 12-(2,5-dioxopyrrol-1-yl)dodecanoic acid?
The canonical SMILES for 12-(2,5-dioxopyrrol-1-yl)dodecanoic acid is O=C(O)CCCCCCCCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 12-(2,5-dioxopyrrol-1-yl)dodecanoic acid?
The InChIKey is LXUJDQIPENZJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c18-14-11-12-15(19)17(14)13-9-7-5-3-1-2-4-6-8-10-16(20)21/h11-12H,1-10,13H2,(H,20,21).
What are the key properties of 12-(2,5-dioxopyrrol-1-yl)dodecanoic acid?
12-(2,5-dioxopyrrol-1-yl)dodecanoic acid has a molecular weight of 295.38 g/mol, XLogP of 2.90, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,5-dioxopyrrol-1-yl)dodecanoic acid is sourced from PubChem (CID 15256755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).