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

C16H25NO3 — CID 66794831

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

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

methyl 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanoate (PubChem CID 66794831) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanoate
PubChem CID66794831
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Namemethyl 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)N1CCCC2CCCC=C21
InChIInChI=1S/C16H25NO3/c1-20-16(19)11-5-4-10-15(18)17-12-6-8-13-7-2-3-9-14(13)17/h9,13H,2-8,10-12H2,1H3
InChIKeyRHMRSPPFDJMTGN-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

Computed Properties (RDKit)

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

Analyze methyl 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanoate with MolForge

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Related Compounds

N-oleoyl-4-(3-acetoxypropyl) piperidine
CID 129727940
1-(4-Methoxycarbonylcyclohexen-1-yl)-4-pentylpiperidine
CID 12809530
ethyl 5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentanoate
CID 66794273
methyl 6-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-oxohexanoate
CID 66794417
6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanoic acid
CID 89778508
6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-butyl-N-methyl-6-oxohexanamide
CID 123337063
6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-methyl-6-oxo-N-propylhexanamide
CID 123710789
6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-ethyl-N-methyl-6-oxohexanamide
CID 123959084
ethyl (6aS,7R,10bR)-4,10b-dimethyl-3-oxo-2,6,6a,7,8,9-hexahydro-1H-benzo[f]quinoline-7-carboxylate
CID 141984011
3-(1-Octadec-9-enoylpiperidin-4-yl)propyl acetate
CID 154093740
Methyl 2-[1-(cyclohex-3-ene-1-carbonyl)piperidin-2-yl]acetate
CID 54899857

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanoate?
The IUPAC name of methyl 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanoate (CID 66794831) is methyl 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanoate.
What is the SMILES notation for methyl 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanoate?
The canonical SMILES for methyl 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanoate is COC(=O)CCCCC(=O)N1CCCC2CCCC=C21.
What is the InChIKey of methyl 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanoate?
The InChIKey is RHMRSPPFDJMTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-20-16(19)11-5-4-10-15(18)17-12-6-8-13-7-2-3-9-14(13)17/h9,13H,2-8,10-12H2,1H3.
What are the key properties of methyl 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanoate?
methyl 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanoate 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 methyl 6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanoate is sourced from PubChem (CID 66794831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).