[(1E)-2-ethenyl-5-methyl-1-phenylhexa-1,4-dienyl] acetate

C17H20O2 — CID 101351614

IUPAC[(1E)-2-ethenyl-5-methyl-1-phenylhexa-1,4-dienyl] acetate
SMILESC=C/C(CC=C(C)C)=C(/OC(C)=O)c1ccccc1
InChIInChI=1S/C17H20O2/c1-5-15(12-11-13(2)3)17(19-14(4)18)16-9-7-6-8-10-16/h5-11H,1,12H2,2-4H3/b17-15-
InChIKeyVVDILEGJAHJRSL-ICFOKQHNSA-N
MW256.34 g/mol
LogP4.50
Rot. Bonds5

About [(1E)-2-ethenyl-5-methyl-1-phenylhexa-1,4-dienyl] acetate

[(1E)-2-ethenyl-5-methyl-1-phenylhexa-1,4-dienyl] acetate (PubChem CID 101351614) has the molecular formula C17H20O2 and a molecular weight of 256.34 g/mol. Its IUPAC name is [(1E)-2-ethenyl-5-methyl-1-phenylhexa-1,4-dienyl] acetate.

Molecular Properties

Compound Name[(1E)-2-ethenyl-5-methyl-1-phenylhexa-1,4-dienyl] acetate
PubChem CID101351614
Molecular FormulaC17H20O2
Molecular Weight256.34 g/mol
Exact Mass256.15
IUPAC Name[(1E)-2-ethenyl-5-methyl-1-phenylhexa-1,4-dienyl] acetate
SMILESC=C/C(CC=C(C)C)=C(/OC(C)=O)c1ccccc1
InChIInChI=1S/C17H20O2/c1-5-15(12-11-13(2)3)17(19-14(4)18)16-9-7-6-8-10-16/h5-11H,1,12H2,2-4H3/b17-15-
InChIKeyVVDILEGJAHJRSL-ICFOKQHNSA-N
XLogP4.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Benzyl acetate
CID 8785
Benzyl Cinnamate
CID 5273469
Benzyl butyrate
CID 7650
Linalyl benzoate
CID 31353
Benzyl tiglate
CID 250096
Benzyl bromoacetate
CID 62576
1-Phenylethyl propionate
CID 8432
Benzyl isobutyrate
CID 7646
Benzyl isovalerate
CID 7651
Benzyl hexanoate
CID 23367
Benzyl propionate
CID 31219
1-Phenylethyl Acetate
CID 62341

Frequently Asked Questions

What is the IUPAC name of [(1E)-2-ethenyl-5-methyl-1-phenylhexa-1,4-dienyl] acetate?
The IUPAC name of [(1E)-2-ethenyl-5-methyl-1-phenylhexa-1,4-dienyl] acetate (CID 101351614) is [(1E)-2-ethenyl-5-methyl-1-phenylhexa-1,4-dienyl] acetate.
What is the SMILES notation for [(1E)-2-ethenyl-5-methyl-1-phenylhexa-1,4-dienyl] acetate?
The canonical SMILES for [(1E)-2-ethenyl-5-methyl-1-phenylhexa-1,4-dienyl] acetate is C=C/C(CC=C(C)C)=C(/OC(C)=O)c1ccccc1.
What is the InChIKey of [(1E)-2-ethenyl-5-methyl-1-phenylhexa-1,4-dienyl] acetate?
The InChIKey is VVDILEGJAHJRSL-ICFOKQHNSA-N. The full InChI is InChI=1S/C17H20O2/c1-5-15(12-11-13(2)3)17(19-14(4)18)16-9-7-6-8-10-16/h5-11H,1,12H2,2-4H3/b17-15-.
What are the key properties of [(1E)-2-ethenyl-5-methyl-1-phenylhexa-1,4-dienyl] acetate?
[(1E)-2-ethenyl-5-methyl-1-phenylhexa-1,4-dienyl] acetate has a molecular weight of 256.34 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-2-ethenyl-5-methyl-1-phenylhexa-1,4-dienyl] acetate is sourced from PubChem (CID 101351614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).