9-(3-methyl-2,5-dioxopyrrol-1-yl)nonanoic acid

C14H21NO4 — CID 57039645

IUPAC9-(3-methyl-2,5-dioxopyrrol-1-yl)nonanoic acid
SMILESCC1=CC(=O)N(CCCCCCCCC(=O)O)C1=O
InChIInChI=1S/C14H21NO4/c1-11-10-12(16)15(14(11)19)9-7-5-3-2-4-6-8-13(17)18/h10H,2-9H2,1H3,(H,17,18)
InChIKeyISOGSHRJFWAAGC-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.12
Rot. Bonds9

About 9-(3-methyl-2,5-dioxopyrrol-1-yl)nonanoic acid

9-(3-methyl-2,5-dioxopyrrol-1-yl)nonanoic acid (PubChem CID 57039645) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 9-(3-methyl-2,5-dioxopyrrol-1-yl)nonanoic acid.

Molecular Properties

Compound Name9-(3-methyl-2,5-dioxopyrrol-1-yl)nonanoic acid
PubChem CID57039645
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name9-(3-methyl-2,5-dioxopyrrol-1-yl)nonanoic acid
SMILESCC1=CC(=O)N(CCCCCCCCC(=O)O)C1=O
InChIInChI=1S/C14H21NO4/c1-11-10-12(16)15(14(11)19)9-7-5-3-2-4-6-8-13(17)18/h10H,2-9H2,1H3,(H,17,18)
InChIKeyISOGSHRJFWAAGC-UHFFFAOYSA-N
XLogP2.12
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.12
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 9-(3-methyl-2,5-dioxopyrrol-1-yl)nonanoic acid?
The IUPAC name of 9-(3-methyl-2,5-dioxopyrrol-1-yl)nonanoic acid (CID 57039645) is 9-(3-methyl-2,5-dioxopyrrol-1-yl)nonanoic acid.
What is the SMILES notation for 9-(3-methyl-2,5-dioxopyrrol-1-yl)nonanoic acid?
The canonical SMILES for 9-(3-methyl-2,5-dioxopyrrol-1-yl)nonanoic acid is CC1=CC(=O)N(CCCCCCCCC(=O)O)C1=O.
What is the InChIKey of 9-(3-methyl-2,5-dioxopyrrol-1-yl)nonanoic acid?
The InChIKey is ISOGSHRJFWAAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-11-10-12(16)15(14(11)19)9-7-5-3-2-4-6-8-13(17)18/h10H,2-9H2,1H3,(H,17,18).
What are the key properties of 9-(3-methyl-2,5-dioxopyrrol-1-yl)nonanoic acid?
9-(3-methyl-2,5-dioxopyrrol-1-yl)nonanoic acid has a molecular weight of 267.32 g/mol, XLogP of 2.12, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methyl-2,5-dioxopyrrol-1-yl)nonanoic acid is sourced from PubChem (CID 57039645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).