12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoic acid

C17H27NO4 — CID 57185085

IUPAC12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoic acid
SMILESCC1=CC(=O)N(CCCCCCCCCCCC(=O)O)C1=O
InChIInChI=1S/C17H27NO4/c1-14-13-15(19)18(17(14)22)12-10-8-6-4-2-3-5-7-9-11-16(20)21/h13H,2-12H2,1H3,(H,20,21)
InChIKeyWVYPKTRLNKAYTO-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.29
Rot. Bonds12

About 12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoic acid

12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoic acid (PubChem CID 57185085) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoic acid.

Molecular Properties

Compound Name12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoic acid
PubChem CID57185085
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoic acid
SMILESCC1=CC(=O)N(CCCCCCCCCCCC(=O)O)C1=O
InChIInChI=1S/C17H27NO4/c1-14-13-15(19)18(17(14)22)12-10-8-6-4-2-3-5-7-9-11-16(20)21/h13H,2-12H2,1H3,(H,20,21)
InChIKeyWVYPKTRLNKAYTO-UHFFFAOYSA-N
XLogP3.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.29
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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Frequently Asked Questions

What is the IUPAC name of 12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoic acid?
The IUPAC name of 12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoic acid (CID 57185085) is 12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoic acid.
What is the SMILES notation for 12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoic acid?
The canonical SMILES for 12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoic acid is CC1=CC(=O)N(CCCCCCCCCCCC(=O)O)C1=O.
What is the InChIKey of 12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoic acid?
The InChIKey is WVYPKTRLNKAYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-14-13-15(19)18(17(14)22)12-10-8-6-4-2-3-5-7-9-11-16(20)21/h13H,2-12H2,1H3,(H,20,21).
What are the key properties of 12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoic acid?
12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoic acid has a molecular weight of 309.41 g/mol, XLogP of 3.29, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-methyl-2,5-dioxopyrrol-1-yl)dodecanoic acid is sourced from PubChem (CID 57185085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).