2-[(E)-hept-2-enyl]-3-methyl-1H-quinolin-4-one

C17H21NO — CID 5459166

IUPAC2-[(E)-hept-2-enyl]-3-methyl-1H-quinolin-4-one
SMILESCCCC/C=C/Cc1[nH]c2ccccc2c(=O)c1C
InChIInChI=1S/C17H21NO/c1-3-4-5-6-7-11-15-13(2)17(19)14-10-8-9-12-16(14)18-15/h6-10,12H,3-5,11H2,1-2H3,(H,18,19)/b7-6+
InChIKeyIUTFNOOGPQDULV-VOTSOKGWSA-N
MW255.36 g/mol
LogP4.13
Rot. Bonds5

About 2-[(E)-hept-2-enyl]-3-methyl-1H-quinolin-4-one

2-[(E)-hept-2-enyl]-3-methyl-1H-quinolin-4-one (PubChem CID 5459166) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-[(E)-hept-2-enyl]-3-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name2-[(E)-hept-2-enyl]-3-methyl-1H-quinolin-4-one
PubChem CID5459166
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name2-[(E)-hept-2-enyl]-3-methyl-1H-quinolin-4-one
SMILESCCCC/C=C/Cc1[nH]c2ccccc2c(=O)c1C
InChIInChI=1S/C17H21NO/c1-3-4-5-6-7-11-15-13(2)17(19)14-10-8-9-12-16(14)18-15/h6-10,12H,3-5,11H2,1-2H3,(H,18,19)/b7-6+
InChIKeyIUTFNOOGPQDULV-VOTSOKGWSA-N
XLogP4.13
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-hept-2-enyl]-3-methyl-1H-quinolin-4-one?
The IUPAC name of 2-[(E)-hept-2-enyl]-3-methyl-1H-quinolin-4-one (CID 5459166) is 2-[(E)-hept-2-enyl]-3-methyl-1H-quinolin-4-one.
What is the SMILES notation for 2-[(E)-hept-2-enyl]-3-methyl-1H-quinolin-4-one?
The canonical SMILES for 2-[(E)-hept-2-enyl]-3-methyl-1H-quinolin-4-one is CCCC/C=C/Cc1[nH]c2ccccc2c(=O)c1C.
What is the InChIKey of 2-[(E)-hept-2-enyl]-3-methyl-1H-quinolin-4-one?
The InChIKey is IUTFNOOGPQDULV-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H21NO/c1-3-4-5-6-7-11-15-13(2)17(19)14-10-8-9-12-16(14)18-15/h6-10,12H,3-5,11H2,1-2H3,(H,18,19)/b7-6+.
What are the key properties of 2-[(E)-hept-2-enyl]-3-methyl-1H-quinolin-4-one?
2-[(E)-hept-2-enyl]-3-methyl-1H-quinolin-4-one has a molecular weight of 255.36 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-hept-2-enyl]-3-methyl-1H-quinolin-4-one is sourced from PubChem (CID 5459166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).