6-hepta-1,3,5-trienyl-4-methoxy-5-methylpyran-2-one

C14H16O3 — CID 163054157

IUPAC6-hepta-1,3,5-trienyl-4-methoxy-5-methylpyran-2-one
SMILESCC=CC=CC=Cc1oc(=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
InChIKeySXVWISLKTAUXGO-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.10
Rot. Bonds4

About 6-hepta-1,3,5-trienyl-4-methoxy-5-methylpyran-2-one

6-hepta-1,3,5-trienyl-4-methoxy-5-methylpyran-2-one (PubChem CID 163054157) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 6-hepta-1,3,5-trienyl-4-methoxy-5-methylpyran-2-one.

Molecular Properties

Compound Name6-hepta-1,3,5-trienyl-4-methoxy-5-methylpyran-2-one
PubChem CID163054157
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name6-hepta-1,3,5-trienyl-4-methoxy-5-methylpyran-2-one
SMILESCC=CC=CC=Cc1oc(=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
InChIKeySXVWISLKTAUXGO-UHFFFAOYSA-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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Related Compounds

Mesitene lactone
CID 12662
2H-Pyran-2-one, 4-methyl-6-(1-methylethyl)-
CID 162589
2H-Pyran-5-carboxylic acid, 4,6-dimethyl-2-oxo-, methyl ester
CID 170485
ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
CID 76918
Piperitanate
CID 54275943
Nectriapyrone
CID 5358550
8-Ocimenyl acetate, (3Z,6E)-
CID 21967387
Kava
CID 5281052
Placidene C
CID 11481458
Nigerapyrone D
CID 53483953
Nigerapyrone E
CID 53483954
Nigerapyrone C
CID 53493728

Frequently Asked Questions

What is the IUPAC name of 6-hepta-1,3,5-trienyl-4-methoxy-5-methylpyran-2-one?
The IUPAC name of 6-hepta-1,3,5-trienyl-4-methoxy-5-methylpyran-2-one (CID 163054157) is 6-hepta-1,3,5-trienyl-4-methoxy-5-methylpyran-2-one.
What is the SMILES notation for 6-hepta-1,3,5-trienyl-4-methoxy-5-methylpyran-2-one?
The canonical SMILES for 6-hepta-1,3,5-trienyl-4-methoxy-5-methylpyran-2-one is CC=CC=CC=Cc1oc(=O)cc(OC)c1C.
What is the InChIKey of 6-hepta-1,3,5-trienyl-4-methoxy-5-methylpyran-2-one?
The InChIKey is SXVWISLKTAUXGO-UHFFFAOYSA-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.
What are the key properties of 6-hepta-1,3,5-trienyl-4-methoxy-5-methylpyran-2-one?
6-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-hepta-1,3,5-trienyl-4-methoxy-5-methylpyran-2-one is sourced from PubChem (CID 163054157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).