7,7-dimethyl-1,2,3,4,6,8-hexahydroquinolin-5-one

C11H17NO — CID 11819621

IUPAC7,7-dimethyl-1,2,3,4,6,8-hexahydroquinolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NCCC2
InChIInChI=1S/C11H17NO/c1-11(2)6-9-8(10(13)7-11)4-3-5-12-9/h12H,3-7H2,1-2H3
InChIKeyUKUDDGOWCUCRFI-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.01
Rot. Bonds

About 7,7-dimethyl-1,2,3,4,6,8-hexahydroquinolin-5-one

7,7-dimethyl-1,2,3,4,6,8-hexahydroquinolin-5-one (PubChem CID 11819621) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 7,7-dimethyl-1,2,3,4,6,8-hexahydroquinolin-5-one.

Molecular Properties

Compound Name7,7-dimethyl-1,2,3,4,6,8-hexahydroquinolin-5-one
PubChem CID11819621
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name7,7-dimethyl-1,2,3,4,6,8-hexahydroquinolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NCCC2
InChIInChI=1S/C11H17NO/c1-11(2)6-9-8(10(13)7-11)4-3-5-12-9/h12H,3-7H2,1-2H3
InChIKeyUKUDDGOWCUCRFI-UHFFFAOYSA-N
XLogP2.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1,2,3,4,6,8-hexahydroquinolin-5-one?
The IUPAC name of 7,7-dimethyl-1,2,3,4,6,8-hexahydroquinolin-5-one (CID 11819621) is 7,7-dimethyl-1,2,3,4,6,8-hexahydroquinolin-5-one.
What is the SMILES notation for 7,7-dimethyl-1,2,3,4,6,8-hexahydroquinolin-5-one?
The canonical SMILES for 7,7-dimethyl-1,2,3,4,6,8-hexahydroquinolin-5-one is CC1(C)CC(=O)C2=C(C1)NCCC2.
What is the InChIKey of 7,7-dimethyl-1,2,3,4,6,8-hexahydroquinolin-5-one?
The InChIKey is UKUDDGOWCUCRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-11(2)6-9-8(10(13)7-11)4-3-5-12-9/h12H,3-7H2,1-2H3.
What are the key properties of 7,7-dimethyl-1,2,3,4,6,8-hexahydroquinolin-5-one?
7,7-dimethyl-1,2,3,4,6,8-hexahydroquinolin-5-one has a molecular weight of 179.26 g/mol, XLogP of 2.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1,2,3,4,6,8-hexahydroquinolin-5-one is sourced from PubChem (CID 11819621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).