2-[(3S)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-1-methylquinolin-4-one

C20H25NO2 — CID 162901116

IUPAC2-[(3S)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-1-methylquinolin-4-one
SMILESCC(C)=CCC[C@](C)(O)C=Cc1cc(=O)c2ccccc2n1C
InChIInChI=1S/C20H25NO2/c1-15(2)8-7-12-20(3,23)13-11-16-14-19(22)17-9-5-6-10-18(17)21(16)4/h5-6,8-11,13-14,23H,7,12H2,1-4H3/t20-/m0/s1
InChIKeyVUAZVPWKLXTCMY-FQEVSTJZSA-N
MW311.43 g/mol
LogP4.05
Rot. Bonds5

About 2-[(3S)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-1-methylquinolin-4-one

2-[(3S)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-1-methylquinolin-4-one (PubChem CID 162901116) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-[(3S)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-1-methylquinolin-4-one.

Molecular Properties

Compound Name2-[(3S)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-1-methylquinolin-4-one
PubChem CID162901116
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name2-[(3S)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-1-methylquinolin-4-one
SMILESCC(C)=CCC[C@](C)(O)C=Cc1cc(=O)c2ccccc2n1C
InChIInChI=1S/C20H25NO2/c1-15(2)8-7-12-20(3,23)13-11-16-14-19(22)17-9-5-6-10-18(17)21(16)4/h5-6,8-11,13-14,23H,7,12H2,1-4H3/t20-/m0/s1
InChIKeyVUAZVPWKLXTCMY-FQEVSTJZSA-N
XLogP4.05
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3S)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-1-methylquinolin-4-one?
The IUPAC name of 2-[(3S)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-1-methylquinolin-4-one (CID 162901116) is 2-[(3S)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-1-methylquinolin-4-one.
What is the SMILES notation for 2-[(3S)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-1-methylquinolin-4-one?
The canonical SMILES for 2-[(3S)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-1-methylquinolin-4-one is CC(C)=CCC[C@](C)(O)C=Cc1cc(=O)c2ccccc2n1C.
What is the InChIKey of 2-[(3S)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-1-methylquinolin-4-one?
The InChIKey is VUAZVPWKLXTCMY-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H25NO2/c1-15(2)8-7-12-20(3,23)13-11-16-14-19(22)17-9-5-6-10-18(17)21(16)4/h5-6,8-11,13-14,23H,7,12H2,1-4H3/t20-/m0/s1.
What are the key properties of 2-[(3S)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-1-methylquinolin-4-one?
2-[(3S)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-1-methylquinolin-4-one has a molecular weight of 311.43 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-hydroxy-3,7-dimethylocta-1,6-dienyl]-1-methylquinolin-4-one is sourced from PubChem (CID 162901116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).