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

C20H20O3 — CID 56679815

IUPAC6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxypyran-2-one
SMILESCOc1cc(/C=C/C(C)=C/C(C)=C/c2ccccc2)oc(=O)c1
InChIInChI=1S/C20H20O3/c1-15(11-16(2)12-17-7-5-4-6-8-17)9-10-18-13-19(22-3)14-20(21)23-18/h4-14H,1-3H3/b10-9+,15-11+,16-12+
InChIKeyNLLRTVRDMOKHDF-RMMMMZSOSA-N
MW308.38 g/mol
LogP4.71
Rot. Bonds5

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

6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxypyran-2-one (PubChem CID 56679815) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxypyran-2-one.

Molecular Properties

Compound Name6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxypyran-2-one
PubChem CID56679815
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxypyran-2-one
SMILESCOc1cc(/C=C/C(C)=C/C(C)=C/c2ccccc2)oc(=O)c1
InChIInChI=1S/C20H20O3/c1-15(11-16(2)12-17-7-5-4-6-8-17)9-10-18-13-19(22-3)14-20(21)23-18/h4-14H,1-3H3/b10-9+,15-11+,16-12+
InChIKeyNLLRTVRDMOKHDF-RMMMMZSOSA-N
XLogP4.71
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.71
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-methoxypyran-2-one?
The IUPAC name of 6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxypyran-2-one (CID 56679815) is 6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxypyran-2-one.
What is the SMILES notation for 6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxypyran-2-one?
The canonical SMILES for 6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxypyran-2-one is COc1cc(/C=C/C(C)=C/C(C)=C/c2ccccc2)oc(=O)c1.
What is the InChIKey of 6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxypyran-2-one?
The InChIKey is NLLRTVRDMOKHDF-RMMMMZSOSA-N. The full InChI is InChI=1S/C20H20O3/c1-15(11-16(2)12-17-7-5-4-6-8-17)9-10-18-13-19(22-3)14-20(21)23-18/h4-14H,1-3H3/b10-9+,15-11+,16-12+.
What are the key properties of 6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxypyran-2-one?
6-[(1E,3E,5E)-3,5-dimethyl-6-phenylhexa-1,3,5-trienyl]-4-methoxypyran-2-one has a molecular weight of 308.38 g/mol, XLogP of 4.71, 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-methoxypyran-2-one is sourced from PubChem (CID 56679815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).