13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid

C18H29NO4 — CID 57133023

IUPAC13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid
SMILESCC1=CC(=O)N(CCCCCCCCCCCCC(=O)O)C1=O
InChIInChI=1S/C18H29NO4/c1-15-14-16(20)19(18(15)23)13-11-9-7-5-3-2-4-6-8-10-12-17(21)22/h14H,2-13H2,1H3,(H,21,22)
InChIKeyOLLKNFGJWCYKBR-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.68
Rot. Bonds13

About 13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid

13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid (PubChem CID 57133023) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is 13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid.

Molecular Properties

Compound Name13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid
PubChem CID57133023
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid
SMILESCC1=CC(=O)N(CCCCCCCCCCCCC(=O)O)C1=O
InChIInChI=1S/C18H29NO4/c1-15-14-16(20)19(18(15)23)13-11-9-7-5-3-2-4-6-8-10-12-17(21)22/h14H,2-13H2,1H3,(H,21,22)
InChIKeyOLLKNFGJWCYKBR-UHFFFAOYSA-N
XLogP3.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.68
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 13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid?
The IUPAC name of 13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid (CID 57133023) is 13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid.
What is the SMILES notation for 13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid?
The canonical SMILES for 13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid is CC1=CC(=O)N(CCCCCCCCCCCCC(=O)O)C1=O.
What is the InChIKey of 13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid?
The InChIKey is OLLKNFGJWCYKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-15-14-16(20)19(18(15)23)13-11-9-7-5-3-2-4-6-8-10-12-17(21)22/h14H,2-13H2,1H3,(H,21,22).
What are the key properties of 13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid?
13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid has a molecular weight of 323.43 g/mol, XLogP of 3.68, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3-methyl-2,5-dioxopyrrol-1-yl)tridecanoic acid is sourced from PubChem (CID 57133023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).