8-(7-methyl-3-octylquinoxalin-2-yl)octanoic acid

C25H38N2O2 — CID 53321943

IUPAC8-(7-methyl-3-octylquinoxalin-2-yl)octanoic acid
SMILESCCCCCCCCc1nc2ccc(C)cc2nc1CCCCCCCC(=O)O
InChIInChI=1S/C25H38N2O2/c1-3-4-5-6-8-11-14-21-22(15-12-9-7-10-13-16-25(28)29)27-24-19-20(2)17-18-23(24)26-21/h17-19H,3-16H2,1-2H3,(H,28,29)
InChIKeyVEUJMBVHWONANM-UHFFFAOYSA-N
MW398.59 g/mol
LogP6.81
Rot. Bonds15

About 8-(7-methyl-3-octylquinoxalin-2-yl)octanoic acid

8-(7-methyl-3-octylquinoxalin-2-yl)octanoic acid (PubChem CID 53321943) has the molecular formula C25H38N2O2 and a molecular weight of 398.59 g/mol. Its IUPAC name is 8-(7-methyl-3-octylquinoxalin-2-yl)octanoic acid.

Molecular Properties

Compound Name8-(7-methyl-3-octylquinoxalin-2-yl)octanoic acid
PubChem CID53321943
Molecular FormulaC25H38N2O2
Molecular Weight398.59 g/mol
Exact Mass398.29
IUPAC Name8-(7-methyl-3-octylquinoxalin-2-yl)octanoic acid
SMILESCCCCCCCCc1nc2ccc(C)cc2nc1CCCCCCCC(=O)O
InChIInChI=1S/C25H38N2O2/c1-3-4-5-6-8-11-14-21-22(15-12-9-7-10-13-16-25(28)29)27-24-19-20(2)17-18-23(24)26-21/h17-19H,3-16H2,1-2H3,(H,28,29)
InChIKeyVEUJMBVHWONANM-UHFFFAOYSA-N
XLogP6.81
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(7-methyl-3-octylquinoxalin-2-yl)octanoic acid?
The IUPAC name of 8-(7-methyl-3-octylquinoxalin-2-yl)octanoic acid (CID 53321943) is 8-(7-methyl-3-octylquinoxalin-2-yl)octanoic acid.
What is the SMILES notation for 8-(7-methyl-3-octylquinoxalin-2-yl)octanoic acid?
The canonical SMILES for 8-(7-methyl-3-octylquinoxalin-2-yl)octanoic acid is CCCCCCCCc1nc2ccc(C)cc2nc1CCCCCCCC(=O)O.
What is the InChIKey of 8-(7-methyl-3-octylquinoxalin-2-yl)octanoic acid?
The InChIKey is VEUJMBVHWONANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O2/c1-3-4-5-6-8-11-14-21-22(15-12-9-7-10-13-16-25(28)29)27-24-19-20(2)17-18-23(24)26-21/h17-19H,3-16H2,1-2H3,(H,28,29).
What are the key properties of 8-(7-methyl-3-octylquinoxalin-2-yl)octanoic acid?
8-(7-methyl-3-octylquinoxalin-2-yl)octanoic acid has a molecular weight of 398.59 g/mol, XLogP of 6.81, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(7-methyl-3-octylquinoxalin-2-yl)octanoic acid is sourced from PubChem (CID 53321943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).