2-propan-2-yl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one

C12H21NO — CID 67805988

IUPAC2-propan-2-yl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one
SMILESCC(C)N1CC2CCCCC2CC1=O
InChIInChI=1S/C12H21NO/c1-9(2)13-8-11-6-4-3-5-10(11)7-12(13)14/h9-11H,3-8H2,1-2H3
InChIKeyQHXSQTJNPPGRBO-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.43
Rot. Bonds1

About 2-propan-2-yl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one

2-propan-2-yl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one (PubChem CID 67805988) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 2-propan-2-yl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one.

Molecular Properties

Compound Name2-propan-2-yl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one
PubChem CID67805988
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name2-propan-2-yl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one
SMILESCC(C)N1CC2CCCCC2CC1=O
InChIInChI=1S/C12H21NO/c1-9(2)13-8-11-6-4-3-5-10(11)7-12(13)14/h9-11H,3-8H2,1-2H3
InChIKeyQHXSQTJNPPGRBO-UHFFFAOYSA-N
XLogP2.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one?
The IUPAC name of 2-propan-2-yl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one (CID 67805988) is 2-propan-2-yl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one.
What is the SMILES notation for 2-propan-2-yl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one?
The canonical SMILES for 2-propan-2-yl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one is CC(C)N1CC2CCCCC2CC1=O.
What is the InChIKey of 2-propan-2-yl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one?
The InChIKey is QHXSQTJNPPGRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-9(2)13-8-11-6-4-3-5-10(11)7-12(13)14/h9-11H,3-8H2,1-2H3.
What are the key properties of 2-propan-2-yl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one?
2-propan-2-yl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one has a molecular weight of 195.31 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1,4,4a,5,6,7,8,8a-octahydroisoquinolin-3-one is sourced from PubChem (CID 67805988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).