5-[3-[(2E)-hepta-2,6-dien-2-yl]-7-methylquinoxalin-2-yl]pentanoic acid

C21H26N2O2 — CID 129210703

IUPAC5-[3-[(2E)-hepta-2,6-dien-2-yl]-7-methylquinoxalin-2-yl]pentanoic acid
SMILESC=CCC/C=C(\C)c1nc2ccc(C)cc2nc1CCCCC(=O)O
InChIInChI=1S/C21H26N2O2/c1-4-5-6-9-16(3)21-18(10-7-8-11-20(24)25)22-19-14-15(2)12-13-17(19)23-21/h4,9,12-14H,1,5-8,10-11H2,2-3H3,(H,24,25)/b16-9+
InChIKeyKALAHSLIHJFQAU-CXUHLZMHSA-N
MW338.45 g/mol
LogP5.11
Rot. Bonds9

About 5-[3-[(2E)-hepta-2,6-dien-2-yl]-7-methylquinoxalin-2-yl]pentanoic acid

5-[3-[(2E)-hepta-2,6-dien-2-yl]-7-methylquinoxalin-2-yl]pentanoic acid (PubChem CID 129210703) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 5-[3-[(2E)-hepta-2,6-dien-2-yl]-7-methylquinoxalin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-[(2E)-hepta-2,6-dien-2-yl]-7-methylquinoxalin-2-yl]pentanoic acid
PubChem CID129210703
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name5-[3-[(2E)-hepta-2,6-dien-2-yl]-7-methylquinoxalin-2-yl]pentanoic acid
SMILESC=CCC/C=C(\C)c1nc2ccc(C)cc2nc1CCCCC(=O)O
InChIInChI=1S/C21H26N2O2/c1-4-5-6-9-16(3)21-18(10-7-8-11-20(24)25)22-19-14-15(2)12-13-17(19)23-21/h4,9,12-14H,1,5-8,10-11H2,2-3H3,(H,24,25)/b16-9+
InChIKeyKALAHSLIHJFQAU-CXUHLZMHSA-N
XLogP5.11
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2E)-hepta-2,6-dien-2-yl]-7-methylquinoxalin-2-yl]pentanoic acid?
The IUPAC name of 5-[3-[(2E)-hepta-2,6-dien-2-yl]-7-methylquinoxalin-2-yl]pentanoic acid (CID 129210703) is 5-[3-[(2E)-hepta-2,6-dien-2-yl]-7-methylquinoxalin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[3-[(2E)-hepta-2,6-dien-2-yl]-7-methylquinoxalin-2-yl]pentanoic acid?
The canonical SMILES for 5-[3-[(2E)-hepta-2,6-dien-2-yl]-7-methylquinoxalin-2-yl]pentanoic acid is C=CCC/C=C(\C)c1nc2ccc(C)cc2nc1CCCCC(=O)O.
What is the InChIKey of 5-[3-[(2E)-hepta-2,6-dien-2-yl]-7-methylquinoxalin-2-yl]pentanoic acid?
The InChIKey is KALAHSLIHJFQAU-CXUHLZMHSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-4-5-6-9-16(3)21-18(10-7-8-11-20(24)25)22-19-14-15(2)12-13-17(19)23-21/h4,9,12-14H,1,5-8,10-11H2,2-3H3,(H,24,25)/b16-9+.
What are the key properties of 5-[3-[(2E)-hepta-2,6-dien-2-yl]-7-methylquinoxalin-2-yl]pentanoic acid?
5-[3-[(2E)-hepta-2,6-dien-2-yl]-7-methylquinoxalin-2-yl]pentanoic acid has a molecular weight of 338.45 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2E)-hepta-2,6-dien-2-yl]-7-methylquinoxalin-2-yl]pentanoic acid is sourced from PubChem (CID 129210703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).