[(3E)-3-[(2-methylphenyl)methyl]-2-oxohexa-3,5-dienyl] acetate

C16H18O3 — CID 142273800

IUPAC[(3E)-3-[(2-methylphenyl)methyl]-2-oxohexa-3,5-dienyl] acetate
SMILESC=C/C=C(\Cc1ccccc1C)C(=O)COC(C)=O
InChIInChI=1S/C16H18O3/c1-4-7-15(16(18)11-19-13(3)17)10-14-9-6-5-8-12(14)2/h4-9H,1,10-11H2,2-3H3/b15-7+
InChIKeyAZDORLGDYKWIBY-VIZOYTHASA-N
MW258.32 g/mol
LogP2.78
Rot. Bonds6

About [(3E)-3-[(2-methylphenyl)methyl]-2-oxohexa-3,5-dienyl] acetate

[(3E)-3-[(2-methylphenyl)methyl]-2-oxohexa-3,5-dienyl] acetate (PubChem CID 142273800) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is [(3E)-3-[(2-methylphenyl)methyl]-2-oxohexa-3,5-dienyl] acetate.

Molecular Properties

Compound Name[(3E)-3-[(2-methylphenyl)methyl]-2-oxohexa-3,5-dienyl] acetate
PubChem CID142273800
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name[(3E)-3-[(2-methylphenyl)methyl]-2-oxohexa-3,5-dienyl] acetate
SMILESC=C/C=C(\Cc1ccccc1C)C(=O)COC(C)=O
InChIInChI=1S/C16H18O3/c1-4-7-15(16(18)11-19-13(3)17)10-14-9-6-5-8-12(14)2/h4-9H,1,10-11H2,2-3H3/b15-7+
InChIKeyAZDORLGDYKWIBY-VIZOYTHASA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3E)-3-[(2-methylphenyl)methyl]-2-oxohexa-3,5-dienyl] acetate?
The IUPAC name of [(3E)-3-[(2-methylphenyl)methyl]-2-oxohexa-3,5-dienyl] acetate (CID 142273800) is [(3E)-3-[(2-methylphenyl)methyl]-2-oxohexa-3,5-dienyl] acetate.
What is the SMILES notation for [(3E)-3-[(2-methylphenyl)methyl]-2-oxohexa-3,5-dienyl] acetate?
The canonical SMILES for [(3E)-3-[(2-methylphenyl)methyl]-2-oxohexa-3,5-dienyl] acetate is C=C/C=C(\Cc1ccccc1C)C(=O)COC(C)=O.
What is the InChIKey of [(3E)-3-[(2-methylphenyl)methyl]-2-oxohexa-3,5-dienyl] acetate?
The InChIKey is AZDORLGDYKWIBY-VIZOYTHASA-N. The full InChI is InChI=1S/C16H18O3/c1-4-7-15(16(18)11-19-13(3)17)10-14-9-6-5-8-12(14)2/h4-9H,1,10-11H2,2-3H3/b15-7+.
What are the key properties of [(3E)-3-[(2-methylphenyl)methyl]-2-oxohexa-3,5-dienyl] acetate?
[(3E)-3-[(2-methylphenyl)methyl]-2-oxohexa-3,5-dienyl] acetate has a molecular weight of 258.32 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-3-[(2-methylphenyl)methyl]-2-oxohexa-3,5-dienyl] acetate is sourced from PubChem (CID 142273800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).