[(3E)-2-formylhexa-1,3,5-trien-3-yl] 2-(4-methylphenyl)acetate

C16H16O3 — CID 143481806

IUPAC[(3E)-2-formylhexa-1,3,5-trien-3-yl] 2-(4-methylphenyl)acetate
SMILESC=C/C=C(/OC(=O)Cc1ccc(C)cc1)C(=C)C=O
InChIInChI=1S/C16H16O3/c1-4-5-15(13(3)11-17)19-16(18)10-14-8-6-12(2)7-9-14/h4-9,11H,1,3,10H2,2H3/b15-5+
InChIKeyCUFKNENHPXTWDM-PJQLUOCWSA-N
MW256.30 g/mol
LogP2.91
Rot. Bonds6

About [(3E)-2-formylhexa-1,3,5-trien-3-yl] 2-(4-methylphenyl)acetate

[(3E)-2-formylhexa-1,3,5-trien-3-yl] 2-(4-methylphenyl)acetate (PubChem CID 143481806) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is [(3E)-2-formylhexa-1,3,5-trien-3-yl] 2-(4-methylphenyl)acetate.

Molecular Properties

Compound Name[(3E)-2-formylhexa-1,3,5-trien-3-yl] 2-(4-methylphenyl)acetate
PubChem CID143481806
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name[(3E)-2-formylhexa-1,3,5-trien-3-yl] 2-(4-methylphenyl)acetate
SMILESC=C/C=C(/OC(=O)Cc1ccc(C)cc1)C(=C)C=O
InChIInChI=1S/C16H16O3/c1-4-5-15(13(3)11-17)19-16(18)10-14-8-6-12(2)7-9-14/h4-9,11H,1,3,10H2,2H3/b15-5+
InChIKeyCUFKNENHPXTWDM-PJQLUOCWSA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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)-2-formylhexa-1,3,5-trien-3-yl] 2-(4-methylphenyl)acetate?
The IUPAC name of [(3E)-2-formylhexa-1,3,5-trien-3-yl] 2-(4-methylphenyl)acetate (CID 143481806) is [(3E)-2-formylhexa-1,3,5-trien-3-yl] 2-(4-methylphenyl)acetate.
What is the SMILES notation for [(3E)-2-formylhexa-1,3,5-trien-3-yl] 2-(4-methylphenyl)acetate?
The canonical SMILES for [(3E)-2-formylhexa-1,3,5-trien-3-yl] 2-(4-methylphenyl)acetate is C=C/C=C(/OC(=O)Cc1ccc(C)cc1)C(=C)C=O.
What is the InChIKey of [(3E)-2-formylhexa-1,3,5-trien-3-yl] 2-(4-methylphenyl)acetate?
The InChIKey is CUFKNENHPXTWDM-PJQLUOCWSA-N. The full InChI is InChI=1S/C16H16O3/c1-4-5-15(13(3)11-17)19-16(18)10-14-8-6-12(2)7-9-14/h4-9,11H,1,3,10H2,2H3/b15-5+.
What are the key properties of [(3E)-2-formylhexa-1,3,5-trien-3-yl] 2-(4-methylphenyl)acetate?
[(3E)-2-formylhexa-1,3,5-trien-3-yl] 2-(4-methylphenyl)acetate has a molecular weight of 256.30 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-2-formylhexa-1,3,5-trien-3-yl] 2-(4-methylphenyl)acetate is sourced from PubChem (CID 143481806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).