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

C14H16O3 — CID 102193198

IUPAC6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one
SMILESC/C=C/C=C/C=C/c1oc(=O)cc(OC)c1C
InChIInChI=1S/C14H16O3/c1-4-5-6-7-8-9-12-11(2)13(16-3)10-14(15)17-12/h4-10H,1-3H3/b5-4+,7-6+,9-8+
InChIKeySXVWISLKTAUXGO-ZAJAATJQSA-N
MW232.28 g/mol
LogP3.10
Rot. Bonds4

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

6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one (PubChem CID 102193198) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one.

Molecular Properties

Compound Name6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one
PubChem CID102193198
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one
SMILESC/C=C/C=C/C=C/c1oc(=O)cc(OC)c1C
InChIInChI=1S/C14H16O3/c1-4-5-6-7-8-9-12-11(2)13(16-3)10-14(15)17-12/h4-10H,1-3H3/b5-4+,7-6+,9-8+
InChIKeySXVWISLKTAUXGO-ZAJAATJQSA-N
XLogP3.10
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.10
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)-hepta-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one?
The IUPAC name of 6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one (CID 102193198) is 6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one.
What is the SMILES notation for 6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one?
The canonical SMILES for 6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one is C/C=C/C=C/C=C/c1oc(=O)cc(OC)c1C.
What is the InChIKey of 6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one?
The InChIKey is SXVWISLKTAUXGO-ZAJAATJQSA-N. The full InChI is InChI=1S/C14H16O3/c1-4-5-6-7-8-9-12-11(2)13(16-3)10-14(15)17-12/h4-10H,1-3H3/b5-4+,7-6+,9-8+.
What are the key properties of 6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one?
6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one has a molecular weight of 232.28 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E,3E,5E)-hepta-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one is sourced from PubChem (CID 102193198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).