(E)-4,4-dimethyl-1-quinolin-3-ylpent-1-en-3-one

C16H17NO — CID 11644388

IUPAC(E)-4,4-dimethyl-1-quinolin-3-ylpent-1-en-3-one
SMILESCC(C)(C)C(=O)/C=C/c1cnc2ccccc2c1
InChIInChI=1S/C16H17NO/c1-16(2,3)15(18)9-8-12-10-13-6-4-5-7-14(13)17-11-12/h4-11H,1-3H3/b9-8+
InChIKeyXROFVTPRFZVYMN-CMDGGOBGSA-N
MW239.32 g/mol
LogP3.86
Rot. Bonds2

About (E)-4,4-dimethyl-1-quinolin-3-ylpent-1-en-3-one

(E)-4,4-dimethyl-1-quinolin-3-ylpent-1-en-3-one (PubChem CID 11644388) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is (E)-4,4-dimethyl-1-quinolin-3-ylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-4,4-dimethyl-1-quinolin-3-ylpent-1-en-3-one
PubChem CID11644388
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name(E)-4,4-dimethyl-1-quinolin-3-ylpent-1-en-3-one
SMILESCC(C)(C)C(=O)/C=C/c1cnc2ccccc2c1
InChIInChI=1S/C16H17NO/c1-16(2,3)15(18)9-8-12-10-13-6-4-5-7-14(13)17-11-12/h4-11H,1-3H3/b9-8+
InChIKeyXROFVTPRFZVYMN-CMDGGOBGSA-N
XLogP3.86
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4,4-dimethyl-1-quinolin-3-ylpent-1-en-3-one?
The IUPAC name of (E)-4,4-dimethyl-1-quinolin-3-ylpent-1-en-3-one (CID 11644388) is (E)-4,4-dimethyl-1-quinolin-3-ylpent-1-en-3-one.
What is the SMILES notation for (E)-4,4-dimethyl-1-quinolin-3-ylpent-1-en-3-one?
The canonical SMILES for (E)-4,4-dimethyl-1-quinolin-3-ylpent-1-en-3-one is CC(C)(C)C(=O)/C=C/c1cnc2ccccc2c1.
What is the InChIKey of (E)-4,4-dimethyl-1-quinolin-3-ylpent-1-en-3-one?
The InChIKey is XROFVTPRFZVYMN-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H17NO/c1-16(2,3)15(18)9-8-12-10-13-6-4-5-7-14(13)17-11-12/h4-11H,1-3H3/b9-8+.
What are the key properties of (E)-4,4-dimethyl-1-quinolin-3-ylpent-1-en-3-one?
(E)-4,4-dimethyl-1-quinolin-3-ylpent-1-en-3-one has a molecular weight of 239.32 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-dimethyl-1-quinolin-3-ylpent-1-en-3-one is sourced from PubChem (CID 11644388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).