3-methyl-1-(2-methylpropyl)-3,4,4a,5,6,7-hexahydroquinolin-2-one

C14H23NO — CID 10466091

IUPAC3-methyl-1-(2-methylpropyl)-3,4,4a,5,6,7-hexahydroquinolin-2-one
SMILESCC(C)CN1C(=O)C(C)CC2CCCC=C21
InChIInChI=1S/C14H23NO/c1-10(2)9-15-13-7-5-4-6-12(13)8-11(3)14(15)16/h7,10-12H,4-6,8-9H2,1-3H3
InChIKeyAETCQYMDIZCVPC-UHFFFAOYSA-N
MW221.34 g/mol
LogP3.19
Rot. Bonds2

About 3-methyl-1-(2-methylpropyl)-3,4,4a,5,6,7-hexahydroquinolin-2-one

3-methyl-1-(2-methylpropyl)-3,4,4a,5,6,7-hexahydroquinolin-2-one (PubChem CID 10466091) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 3-methyl-1-(2-methylpropyl)-3,4,4a,5,6,7-hexahydroquinolin-2-one.

Molecular Properties

Compound Name3-methyl-1-(2-methylpropyl)-3,4,4a,5,6,7-hexahydroquinolin-2-one
PubChem CID10466091
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name3-methyl-1-(2-methylpropyl)-3,4,4a,5,6,7-hexahydroquinolin-2-one
SMILESCC(C)CN1C(=O)C(C)CC2CCCC=C21
InChIInChI=1S/C14H23NO/c1-10(2)9-15-13-7-5-4-6-12(13)8-11(3)14(15)16/h7,10-12H,4-6,8-9H2,1-3H3
InChIKeyAETCQYMDIZCVPC-UHFFFAOYSA-N
XLogP3.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylpropyl)-3,4,4a,5,6,7-hexahydroquinolin-2-one?
The IUPAC name of 3-methyl-1-(2-methylpropyl)-3,4,4a,5,6,7-hexahydroquinolin-2-one (CID 10466091) is 3-methyl-1-(2-methylpropyl)-3,4,4a,5,6,7-hexahydroquinolin-2-one.
What is the SMILES notation for 3-methyl-1-(2-methylpropyl)-3,4,4a,5,6,7-hexahydroquinolin-2-one?
The canonical SMILES for 3-methyl-1-(2-methylpropyl)-3,4,4a,5,6,7-hexahydroquinolin-2-one is CC(C)CN1C(=O)C(C)CC2CCCC=C21.
What is the InChIKey of 3-methyl-1-(2-methylpropyl)-3,4,4a,5,6,7-hexahydroquinolin-2-one?
The InChIKey is AETCQYMDIZCVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-10(2)9-15-13-7-5-4-6-12(13)8-11(3)14(15)16/h7,10-12H,4-6,8-9H2,1-3H3.
What are the key properties of 3-methyl-1-(2-methylpropyl)-3,4,4a,5,6,7-hexahydroquinolin-2-one?
3-methyl-1-(2-methylpropyl)-3,4,4a,5,6,7-hexahydroquinolin-2-one has a molecular weight of 221.34 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylpropyl)-3,4,4a,5,6,7-hexahydroquinolin-2-one is sourced from PubChem (CID 10466091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).