6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one

C21H22O3 — CID 53483955

IUPAC6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one
SMILESCOc1cc(/C=C/C(C)=C/C(C)=C/c2ccccc2)oc(=O)c1C
InChIInChI=1S/C21H22O3/c1-15(12-16(2)13-18-8-6-5-7-9-18)10-11-19-14-20(23-4)17(3)21(22)24-19/h5-14H,1-4H3/b11-10+,15-12+,16-13+
InChIKeyYDNWVTUIFJBROE-CYXONCDGSA-N
MW322.40 g/mol
LogP5.02
Rot. Bonds5

About 6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one

6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one (PubChem CID 53483955) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is 6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one.

Molecular Properties

Compound Name6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one
PubChem CID53483955
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one
SMILESCOc1cc(/C=C/C(C)=C/C(C)=C/c2ccccc2)oc(=O)c1C
InChIInChI=1S/C21H22O3/c1-15(12-16(2)13-18-8-6-5-7-9-18)10-11-19-14-20(23-4)17(3)21(22)24-19/h5-14H,1-4H3/b11-10+,15-12+,16-13+
InChIKeyYDNWVTUIFJBROE-CYXONCDGSA-N
XLogP5.02
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.40
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one?
The IUPAC name of 6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one (CID 53483955) is 6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one.
What is the SMILES notation for 6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one?
The canonical SMILES for 6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one is COc1cc(/C=C/C(C)=C/C(C)=C/c2ccccc2)oc(=O)c1C.
What is the InChIKey of 6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one?
The InChIKey is YDNWVTUIFJBROE-CYXONCDGSA-N. The full InChI is InChI=1S/C21H22O3/c1-15(12-16(2)13-18-8-6-5-7-9-18)10-11-19-14-20(23-4)17(3)21(22)24-19/h5-14H,1-4H3/b11-10+,15-12+,16-13+.
What are the key properties of 6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one?
6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one has a molecular weight of 322.40 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxy-3-methylpyran-2-one is sourced from PubChem (CID 53483955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).