2-(3,7-dimethyloct-6-enyl)-3-methyl-1H-quinolin-4-one

C20H27NO — CID 170453548

IUPAC2-(3,7-dimethyloct-6-enyl)-3-methyl-1H-quinolin-4-one
SMILESCC(C)=CCCC(C)CCc1[nH]c2ccccc2c(=O)c1C
InChIInChI=1S/C20H27NO/c1-14(2)8-7-9-15(3)12-13-18-16(4)20(22)17-10-5-6-11-19(17)21-18/h5-6,8,10-11,15H,7,9,12-13H2,1-4H3,(H,21,22)
InChIKeyVDXZRRUCGAMSMX-UHFFFAOYSA-N
MW297.44 g/mol
LogP5.15
Rot. Bonds6

About 2-(3,7-dimethyloct-6-enyl)-3-methyl-1H-quinolin-4-one

2-(3,7-dimethyloct-6-enyl)-3-methyl-1H-quinolin-4-one (PubChem CID 170453548) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is 2-(3,7-dimethyloct-6-enyl)-3-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-(3,7-dimethyloct-6-enyl)-3-methyl-1H-quinolin-4-one
PubChem CID170453548
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name2-(3,7-dimethyloct-6-enyl)-3-methyl-1H-quinolin-4-one
SMILESCC(C)=CCCC(C)CCc1[nH]c2ccccc2c(=O)c1C
InChIInChI=1S/C20H27NO/c1-14(2)8-7-9-15(3)12-13-18-16(4)20(22)17-10-5-6-11-19(17)21-18/h5-6,8,10-11,15H,7,9,12-13H2,1-4H3,(H,21,22)
InChIKeyVDXZRRUCGAMSMX-UHFFFAOYSA-N
XLogP5.15
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.44
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyloct-6-enyl)-3-methyl-1H-quinolin-4-one?
The IUPAC name of 2-(3,7-dimethyloct-6-enyl)-3-methyl-1H-quinolin-4-one (CID 170453548) is 2-(3,7-dimethyloct-6-enyl)-3-methyl-1H-quinolin-4-one.
What is the SMILES notation for 2-(3,7-dimethyloct-6-enyl)-3-methyl-1H-quinolin-4-one?
The canonical SMILES for 2-(3,7-dimethyloct-6-enyl)-3-methyl-1H-quinolin-4-one is CC(C)=CCCC(C)CCc1[nH]c2ccccc2c(=O)c1C.
What is the InChIKey of 2-(3,7-dimethyloct-6-enyl)-3-methyl-1H-quinolin-4-one?
The InChIKey is VDXZRRUCGAMSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO/c1-14(2)8-7-9-15(3)12-13-18-16(4)20(22)17-10-5-6-11-19(17)21-18/h5-6,8,10-11,15H,7,9,12-13H2,1-4H3,(H,21,22).
What are the key properties of 2-(3,7-dimethyloct-6-enyl)-3-methyl-1H-quinolin-4-one?
2-(3,7-dimethyloct-6-enyl)-3-methyl-1H-quinolin-4-one has a molecular weight of 297.44 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyloct-6-enyl)-3-methyl-1H-quinolin-4-one is sourced from PubChem (CID 170453548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).