3-(hydroxymethyl)-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one

C13H23NO2 — CID 14552461

IUPAC3-(hydroxymethyl)-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one
SMILESCCCN1CC(CO)CC2CC(=O)CCC21
InChIInChI=1S/C13H23NO2/c1-2-5-14-8-10(9-15)6-11-7-12(16)3-4-13(11)14/h10-11,13,15H,2-9H2,1H3
InChIKeyIAQIFMZAAJNWDS-UHFFFAOYSA-N
MW225.33 g/mol
LogP1.45
Rot. Bonds3

About 3-(hydroxymethyl)-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one

3-(hydroxymethyl)-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one (PubChem CID 14552461) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one
PubChem CID14552461
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name3-(hydroxymethyl)-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one
SMILESCCCN1CC(CO)CC2CC(=O)CCC21
InChIInChI=1S/C13H23NO2/c1-2-5-14-8-10(9-15)6-11-7-12(16)3-4-13(11)14/h10-11,13,15H,2-9H2,1H3
InChIKeyIAQIFMZAAJNWDS-UHFFFAOYSA-N
XLogP1.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one?
The IUPAC name of 3-(hydroxymethyl)-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one (CID 14552461) is 3-(hydroxymethyl)-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one.
What is the SMILES notation for 3-(hydroxymethyl)-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one?
The canonical SMILES for 3-(hydroxymethyl)-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one is CCCN1CC(CO)CC2CC(=O)CCC21.
What is the InChIKey of 3-(hydroxymethyl)-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one?
The InChIKey is IAQIFMZAAJNWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-2-5-14-8-10(9-15)6-11-7-12(16)3-4-13(11)14/h10-11,13,15H,2-9H2,1H3.
What are the key properties of 3-(hydroxymethyl)-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one?
3-(hydroxymethyl)-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one has a molecular weight of 225.33 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one is sourced from PubChem (CID 14552461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).