1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl benzoate

C16H21NO2 — CID 70530172

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl benzoate
SMILESO=C(OC1CCC2NCCCC2C1)c1ccccc1
InChIInChI=1S/C16H21NO2/c18-16(12-5-2-1-3-6-12)19-14-8-9-15-13(11-14)7-4-10-17-15/h1-3,5-6,13-15,17H,4,7-11H2
InChIKeyPVDSDJRZLBNRTP-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.76
Rot. Bonds2

About 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl benzoate

1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl benzoate (PubChem CID 70530172) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl benzoate.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl benzoate
PubChem CID70530172
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl benzoate
SMILESO=C(OC1CCC2NCCCC2C1)c1ccccc1
InChIInChI=1S/C16H21NO2/c18-16(12-5-2-1-3-6-12)19-14-8-9-15-13(11-14)7-4-10-17-15/h1-3,5-6,13-15,17H,4,7-11H2
InChIKeyPVDSDJRZLBNRTP-UHFFFAOYSA-N
XLogP2.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-cyclohexylcyclohexyl) benzoate
CID 20686453
[(1S,3S)-3-hydroxycyclopentyl] benzoate
CID 177453571
[(1R,3S,4S)-3-fluoro-4-hydroxycyclohexyl] benzoate
CID 59834848
[(1R,3R)-3-tert-butylcyclohexyl] benzoate
CID 90714659
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxybenzoate
CID 122423295
(4-methoxycyclohexyl) benzoate
CID 101493670
[(4aS,7S,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-7-yl] acetate
CID 11903962
(3-methoxycarbonylcyclopentyl) benzoate
CID 135191852
(3,5-dimethylcyclohexyl) benzoate
CID 15157091
1,5-dithiocan-3-yl benzoate
CID 20737187
[(1R,2S,3S,4S)-3-benzoyl-2-bicyclo[2.2.1]heptanyl] benzoate
CID 122202162
(4-oxocycloheptyl) benzoate
CID 24971560

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl benzoate?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl benzoate (CID 70530172) is 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl benzoate.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl benzoate?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl benzoate is O=C(OC1CCC2NCCCC2C1)c1ccccc1.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl benzoate?
The InChIKey is PVDSDJRZLBNRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c18-16(12-5-2-1-3-6-12)19-14-8-9-15-13(11-14)7-4-10-17-15/h1-3,5-6,13-15,17H,4,7-11H2.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl benzoate?
1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl benzoate has a molecular weight of 259.35 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-6-yl benzoate is sourced from PubChem (CID 70530172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).