ethyl 5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentanoate

C16H25NO3 — CID 66794273

IUPACethyl 5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)N1CCCC2CCCC=C21
InChIInChI=1S/C16H25NO3/c1-2-20-16(19)11-5-10-15(18)17-12-6-8-13-7-3-4-9-14(13)17/h9,13H,2-8,10-12H2,1H3
InChIKeyRZQMAXBEGWMLJW-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.03
Rot. Bonds5

About ethyl 5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentanoate

ethyl 5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentanoate (PubChem CID 66794273) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is ethyl 5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentanoate.

Molecular Properties

Compound Nameethyl 5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentanoate
PubChem CID66794273
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nameethyl 5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentanoate
SMILESCCOC(=O)CCCC(=O)N1CCCC2CCCC=C21
InChIInChI=1S/C16H25NO3/c1-2-20-16(19)11-5-10-15(18)17-12-6-8-13-7-3-4-9-14(13)17/h9,13H,2-8,10-12H2,1H3
InChIKeyRZQMAXBEGWMLJW-UHFFFAOYSA-N
XLogP3.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentanoate?
The IUPAC name of ethyl 5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentanoate (CID 66794273) is ethyl 5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentanoate.
What is the SMILES notation for ethyl 5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentanoate?
The canonical SMILES for ethyl 5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentanoate is CCOC(=O)CCCC(=O)N1CCCC2CCCC=C21.
What is the InChIKey of ethyl 5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentanoate?
The InChIKey is RZQMAXBEGWMLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-2-20-16(19)11-5-10-15(18)17-12-6-8-13-7-3-4-9-14(13)17/h9,13H,2-8,10-12H2,1H3.
What are the key properties of ethyl 5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentanoate?
ethyl 5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentanoate has a molecular weight of 279.38 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentanoate is sourced from PubChem (CID 66794273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).