2-ethoxyethyl 1,2,3,4,5,6-hexahydroquinoline-3-carboxylate

C14H21NO3 — CID 143450635

IUPAC2-ethoxyethyl 1,2,3,4,5,6-hexahydroquinoline-3-carboxylate
SMILESCCOCCOC(=O)C1CNC2=C(CCC=C2)C1
InChIInChI=1S/C14H21NO3/c1-2-17-7-8-18-14(16)12-9-11-5-3-4-6-13(11)15-10-12/h4,6,12,15H,2-3,5,7-10H2,1H3
InChIKeyVEBOAYCOPIOUFC-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.78
Rot. Bonds5

About 2-ethoxyethyl 1,2,3,4,5,6-hexahydroquinoline-3-carboxylate

2-ethoxyethyl 1,2,3,4,5,6-hexahydroquinoline-3-carboxylate (PubChem CID 143450635) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-ethoxyethyl 1,2,3,4,5,6-hexahydroquinoline-3-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 1,2,3,4,5,6-hexahydroquinoline-3-carboxylate
PubChem CID143450635
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-ethoxyethyl 1,2,3,4,5,6-hexahydroquinoline-3-carboxylate
SMILESCCOCCOC(=O)C1CNC2=C(CCC=C2)C1
InChIInChI=1S/C14H21NO3/c1-2-17-7-8-18-14(16)12-9-11-5-3-4-6-13(11)15-10-12/h4,6,12,15H,2-3,5,7-10H2,1H3
InChIKeyVEBOAYCOPIOUFC-UHFFFAOYSA-N
XLogP1.78
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-ethoxyethyl 1,2,3,4,5,6-hexahydroquinoline-3-carboxylate?
The IUPAC name of 2-ethoxyethyl 1,2,3,4,5,6-hexahydroquinoline-3-carboxylate (CID 143450635) is 2-ethoxyethyl 1,2,3,4,5,6-hexahydroquinoline-3-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 1,2,3,4,5,6-hexahydroquinoline-3-carboxylate?
The canonical SMILES for 2-ethoxyethyl 1,2,3,4,5,6-hexahydroquinoline-3-carboxylate is CCOCCOC(=O)C1CNC2=C(CCC=C2)C1.
What is the InChIKey of 2-ethoxyethyl 1,2,3,4,5,6-hexahydroquinoline-3-carboxylate?
The InChIKey is VEBOAYCOPIOUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-17-7-8-18-14(16)12-9-11-5-3-4-6-13(11)15-10-12/h4,6,12,15H,2-3,5,7-10H2,1H3.
What are the key properties of 2-ethoxyethyl 1,2,3,4,5,6-hexahydroquinoline-3-carboxylate?
2-ethoxyethyl 1,2,3,4,5,6-hexahydroquinoline-3-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 1,2,3,4,5,6-hexahydroquinoline-3-carboxylate is sourced from PubChem (CID 143450635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).