(2E,4E,6E)-1-(oxiran-2-yl)-7-phenoxyhepta-2,4,6-trien-1-one

C15H14O3 — CID 10399475

IUPAC(2E,4E,6E)-1-(oxiran-2-yl)-7-phenoxyhepta-2,4,6-trien-1-one
SMILESO=C(/C=C/C=C/C=C/Oc1ccccc1)C1CO1
InChIInChI=1S/C15H14O3/c16-14(15-12-18-15)10-6-1-2-7-11-17-13-8-4-3-5-9-13/h1-11,15H,12H2/b2-1+,10-6+,11-7+
InChIKeyYUOBARHYRGMUJB-ASCCJCISSA-N
MW242.27 g/mol
LogP2.66
Rot. Bonds6

About (2E,4E,6E)-1-(oxiran-2-yl)-7-phenoxyhepta-2,4,6-trien-1-one

(2E,4E,6E)-1-(oxiran-2-yl)-7-phenoxyhepta-2,4,6-trien-1-one (PubChem CID 10399475) has the molecular formula C15H14O3 and a molecular weight of 242.27 g/mol. Its IUPAC name is (2E,4E,6E)-1-(oxiran-2-yl)-7-phenoxyhepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name(2E,4E,6E)-1-(oxiran-2-yl)-7-phenoxyhepta-2,4,6-trien-1-one
PubChem CID10399475
Molecular FormulaC15H14O3
Molecular Weight242.27 g/mol
Exact Mass242.09
IUPAC Name(2E,4E,6E)-1-(oxiran-2-yl)-7-phenoxyhepta-2,4,6-trien-1-one
SMILESO=C(/C=C/C=C/C=C/Oc1ccccc1)C1CO1
InChIInChI=1S/C15H14O3/c16-14(15-12-18-15)10-6-1-2-7-11-17-13-8-4-3-5-9-13/h1-11,15H,12H2/b2-1+,10-6+,11-7+
InChIKeyYUOBARHYRGMUJB-ASCCJCISSA-N
XLogP2.66
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-1-(oxiran-2-yl)-7-phenoxyhepta-2,4,6-trien-1-one?
The IUPAC name of (2E,4E,6E)-1-(oxiran-2-yl)-7-phenoxyhepta-2,4,6-trien-1-one (CID 10399475) is (2E,4E,6E)-1-(oxiran-2-yl)-7-phenoxyhepta-2,4,6-trien-1-one.
What is the SMILES notation for (2E,4E,6E)-1-(oxiran-2-yl)-7-phenoxyhepta-2,4,6-trien-1-one?
The canonical SMILES for (2E,4E,6E)-1-(oxiran-2-yl)-7-phenoxyhepta-2,4,6-trien-1-one is O=C(/C=C/C=C/C=C/Oc1ccccc1)C1CO1.
What is the InChIKey of (2E,4E,6E)-1-(oxiran-2-yl)-7-phenoxyhepta-2,4,6-trien-1-one?
The InChIKey is YUOBARHYRGMUJB-ASCCJCISSA-N. The full InChI is InChI=1S/C15H14O3/c16-14(15-12-18-15)10-6-1-2-7-11-17-13-8-4-3-5-9-13/h1-11,15H,12H2/b2-1+,10-6+,11-7+.
What are the key properties of (2E,4E,6E)-1-(oxiran-2-yl)-7-phenoxyhepta-2,4,6-trien-1-one?
(2E,4E,6E)-1-(oxiran-2-yl)-7-phenoxyhepta-2,4,6-trien-1-one has a molecular weight of 242.27 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-1-(oxiran-2-yl)-7-phenoxyhepta-2,4,6-trien-1-one is sourced from PubChem (CID 10399475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).