2-but-2-enoxy-5,6,7,8-tetrahydroquinoline-3-carboxylic acid

C14H17NO3 — CID 76954609

IUPAC2-but-2-enoxy-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
SMILESCC=CCOc1nc2c(cc1C(=O)O)CCCC2
InChIInChI=1S/C14H17NO3/c1-2-3-8-18-13-11(14(16)17)9-10-6-4-5-7-12(10)15-13/h2-3,9H,4-8H2,1H3,(H,16,17)
InChIKeyQDGVYBSWJIVXLD-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.61
Rot. Bonds4

About 2-but-2-enoxy-5,6,7,8-tetrahydroquinoline-3-carboxylic acid

2-but-2-enoxy-5,6,7,8-tetrahydroquinoline-3-carboxylic acid (PubChem CID 76954609) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-but-2-enoxy-5,6,7,8-tetrahydroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-but-2-enoxy-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
PubChem CID76954609
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-but-2-enoxy-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
SMILESCC=CCOc1nc2c(cc1C(=O)O)CCCC2
InChIInChI=1S/C14H17NO3/c1-2-3-8-18-13-11(14(16)17)9-10-6-4-5-7-12(10)15-13/h2-3,9H,4-8H2,1H3,(H,16,17)
InChIKeyQDGVYBSWJIVXLD-UHFFFAOYSA-N
XLogP2.61
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-2-enoxy-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The IUPAC name of 2-but-2-enoxy-5,6,7,8-tetrahydroquinoline-3-carboxylic acid (CID 76954609) is 2-but-2-enoxy-5,6,7,8-tetrahydroquinoline-3-carboxylic acid.
What is the SMILES notation for 2-but-2-enoxy-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The canonical SMILES for 2-but-2-enoxy-5,6,7,8-tetrahydroquinoline-3-carboxylic acid is CC=CCOc1nc2c(cc1C(=O)O)CCCC2.
What is the InChIKey of 2-but-2-enoxy-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
The InChIKey is QDGVYBSWJIVXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-2-3-8-18-13-11(14(16)17)9-10-6-4-5-7-12(10)15-13/h2-3,9H,4-8H2,1H3,(H,16,17).
What are the key properties of 2-but-2-enoxy-5,6,7,8-tetrahydroquinoline-3-carboxylic acid?
2-but-2-enoxy-5,6,7,8-tetrahydroquinoline-3-carboxylic acid has a molecular weight of 247.29 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-enoxy-5,6,7,8-tetrahydroquinoline-3-carboxylic acid is sourced from PubChem (CID 76954609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).