2-ethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one

C11H17NO — CID 91456149

IUPAC2-ethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one
SMILESCCC1=NC2CCCCC2C(=O)C1
InChIInChI=1S/C11H17NO/c1-2-8-7-11(13)9-5-3-4-6-10(9)12-8/h9-10H,2-7H2,1H3
InChIKeyUOCNYEXLKUFVPD-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.37
Rot. Bonds1

About 2-ethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one

2-ethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one (PubChem CID 91456149) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 2-ethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one.

Molecular Properties

Compound Name2-ethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one
PubChem CID91456149
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name2-ethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one
SMILESCCC1=NC2CCCCC2C(=O)C1
InChIInChI=1S/C11H17NO/c1-2-8-7-11(13)9-5-3-4-6-10(9)12-8/h9-10H,2-7H2,1H3
InChIKeyUOCNYEXLKUFVPD-UHFFFAOYSA-N
XLogP2.37
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one?
The IUPAC name of 2-ethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one (CID 91456149) is 2-ethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one.
What is the SMILES notation for 2-ethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one?
The canonical SMILES for 2-ethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one is CCC1=NC2CCCCC2C(=O)C1.
What is the InChIKey of 2-ethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one?
The InChIKey is UOCNYEXLKUFVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-2-8-7-11(13)9-5-3-4-6-10(9)12-8/h9-10H,2-7H2,1H3.
What are the key properties of 2-ethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one?
2-ethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one has a molecular weight of 179.26 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4a,5,6,7,8,8a-hexahydro-3H-quinolin-4-one is sourced from PubChem (CID 91456149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).