2-ethylbutanoyl quinoline-2-carboxylate

C16H17NO3 — CID 18335639

IUPAC2-ethylbutanoyl quinoline-2-carboxylate
SMILESCCC(CC)C(=O)OC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C16H17NO3/c1-3-11(4-2)15(18)20-16(19)14-10-9-12-7-5-6-8-13(12)17-14/h5-11H,3-4H2,1-2H3
InChIKeyDJIIIENHANKHNE-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.35
Rot. Bonds4

About 2-ethylbutanoyl quinoline-2-carboxylate

2-ethylbutanoyl quinoline-2-carboxylate (PubChem CID 18335639) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-ethylbutanoyl quinoline-2-carboxylate.

Molecular Properties

Compound Name2-ethylbutanoyl quinoline-2-carboxylate
PubChem CID18335639
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name2-ethylbutanoyl quinoline-2-carboxylate
SMILESCCC(CC)C(=O)OC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C16H17NO3/c1-3-11(4-2)15(18)20-16(19)14-10-9-12-7-5-6-8-13(12)17-14/h5-11H,3-4H2,1-2H3
InChIKeyDJIIIENHANKHNE-UHFFFAOYSA-N
XLogP3.35
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylbutanoyl quinoline-2-carboxylate?
The IUPAC name of 2-ethylbutanoyl quinoline-2-carboxylate (CID 18335639) is 2-ethylbutanoyl quinoline-2-carboxylate.
What is the SMILES notation for 2-ethylbutanoyl quinoline-2-carboxylate?
The canonical SMILES for 2-ethylbutanoyl quinoline-2-carboxylate is CCC(CC)C(=O)OC(=O)c1ccc2ccccc2n1.
What is the InChIKey of 2-ethylbutanoyl quinoline-2-carboxylate?
The InChIKey is DJIIIENHANKHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-3-11(4-2)15(18)20-16(19)14-10-9-12-7-5-6-8-13(12)17-14/h5-11H,3-4H2,1-2H3.
What are the key properties of 2-ethylbutanoyl quinoline-2-carboxylate?
2-ethylbutanoyl quinoline-2-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutanoyl quinoline-2-carboxylate is sourced from PubChem (CID 18335639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).