7-tert-butyl-3-methyl-3-propyl-1,4,4a,5,6,7,8,8a-octahydroquinolin-2-one

C17H31NO — CID 166783303

IUPAC7-tert-butyl-3-methyl-3-propyl-1,4,4a,5,6,7,8,8a-octahydroquinolin-2-one
SMILESCCCC1(C)CC2CCC(C(C)(C)C)CC2NC1=O
InChIInChI=1S/C17H31NO/c1-6-9-17(5)11-12-7-8-13(16(2,3)4)10-14(12)18-15(17)19/h12-14H,6-11H2,1-5H3,(H,18,19)
InChIKeyRXKJKZSZBUEBMW-UHFFFAOYSA-N
MW265.44 g/mol
LogP4.14
Rot. Bonds2

About 7-tert-butyl-3-methyl-3-propyl-1,4,4a,5,6,7,8,8a-octahydroquinolin-2-one

7-tert-butyl-3-methyl-3-propyl-1,4,4a,5,6,7,8,8a-octahydroquinolin-2-one (PubChem CID 166783303) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is 7-tert-butyl-3-methyl-3-propyl-1,4,4a,5,6,7,8,8a-octahydroquinolin-2-one.

Molecular Properties

Compound Name7-tert-butyl-3-methyl-3-propyl-1,4,4a,5,6,7,8,8a-octahydroquinolin-2-one
PubChem CID166783303
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name7-tert-butyl-3-methyl-3-propyl-1,4,4a,5,6,7,8,8a-octahydroquinolin-2-one
SMILESCCCC1(C)CC2CCC(C(C)(C)C)CC2NC1=O
InChIInChI=1S/C17H31NO/c1-6-9-17(5)11-12-7-8-13(16(2,3)4)10-14(12)18-15(17)19/h12-14H,6-11H2,1-5H3,(H,18,19)
InChIKeyRXKJKZSZBUEBMW-UHFFFAOYSA-N
XLogP4.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3-methyl-3-propyl-1,4,4a,5,6,7,8,8a-octahydroquinolin-2-one?
The IUPAC name of 7-tert-butyl-3-methyl-3-propyl-1,4,4a,5,6,7,8,8a-octahydroquinolin-2-one (CID 166783303) is 7-tert-butyl-3-methyl-3-propyl-1,4,4a,5,6,7,8,8a-octahydroquinolin-2-one.
What is the SMILES notation for 7-tert-butyl-3-methyl-3-propyl-1,4,4a,5,6,7,8,8a-octahydroquinolin-2-one?
The canonical SMILES for 7-tert-butyl-3-methyl-3-propyl-1,4,4a,5,6,7,8,8a-octahydroquinolin-2-one is CCCC1(C)CC2CCC(C(C)(C)C)CC2NC1=O.
What is the InChIKey of 7-tert-butyl-3-methyl-3-propyl-1,4,4a,5,6,7,8,8a-octahydroquinolin-2-one?
The InChIKey is RXKJKZSZBUEBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO/c1-6-9-17(5)11-12-7-8-13(16(2,3)4)10-14(12)18-15(17)19/h12-14H,6-11H2,1-5H3,(H,18,19).
What are the key properties of 7-tert-butyl-3-methyl-3-propyl-1,4,4a,5,6,7,8,8a-octahydroquinolin-2-one?
7-tert-butyl-3-methyl-3-propyl-1,4,4a,5,6,7,8,8a-octahydroquinolin-2-one has a molecular weight of 265.44 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3-methyl-3-propyl-1,4,4a,5,6,7,8,8a-octahydroquinolin-2-one is sourced from PubChem (CID 166783303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).