7,7-dimethyl-1-(3-methylbutyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one

C16H27NO — CID 18963387

IUPAC7,7-dimethyl-1-(3-methylbutyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one
SMILESCC(C)CCN1CCCC2=C1CC(C)(C)CC2=O
InChIInChI=1S/C16H27NO/c1-12(2)7-9-17-8-5-6-13-14(17)10-16(3,4)11-15(13)18/h12H,5-11H2,1-4H3
InChIKeyLJCTUGXBVCUJSH-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.77
Rot. Bonds3

About 7,7-dimethyl-1-(3-methylbutyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one

7,7-dimethyl-1-(3-methylbutyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one (PubChem CID 18963387) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 7,7-dimethyl-1-(3-methylbutyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one.

Molecular Properties

Compound Name7,7-dimethyl-1-(3-methylbutyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one
PubChem CID18963387
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name7,7-dimethyl-1-(3-methylbutyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one
SMILESCC(C)CCN1CCCC2=C1CC(C)(C)CC2=O
InChIInChI=1S/C16H27NO/c1-12(2)7-9-17-8-5-6-13-14(17)10-16(3,4)11-15(13)18/h12H,5-11H2,1-4H3
InChIKeyLJCTUGXBVCUJSH-UHFFFAOYSA-N
XLogP3.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-(3-methylbutyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one?
The IUPAC name of 7,7-dimethyl-1-(3-methylbutyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one (CID 18963387) is 7,7-dimethyl-1-(3-methylbutyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one.
What is the SMILES notation for 7,7-dimethyl-1-(3-methylbutyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one?
The canonical SMILES for 7,7-dimethyl-1-(3-methylbutyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one is CC(C)CCN1CCCC2=C1CC(C)(C)CC2=O.
What is the InChIKey of 7,7-dimethyl-1-(3-methylbutyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one?
The InChIKey is LJCTUGXBVCUJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-12(2)7-9-17-8-5-6-13-14(17)10-16(3,4)11-15(13)18/h12H,5-11H2,1-4H3.
What are the key properties of 7,7-dimethyl-1-(3-methylbutyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one?
7,7-dimethyl-1-(3-methylbutyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one has a molecular weight of 249.40 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-(3-methylbutyl)-3,4,6,8-tetrahydro-2H-quinolin-5-one is sourced from PubChem (CID 18963387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).