4-methoxy-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one

C13H14O4 — CID 53493728

IUPAC4-methoxy-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one
SMILESCOc1cc(/C=C/C(C)=C/C(C)=O)oc(=O)c1
InChIInChI=1S/C13H14O4/c1-9(6-10(2)14)4-5-11-7-12(16-3)8-13(15)17-11/h4-8H,1-3H3/b5-4+,9-6+
InChIKeyLGJCELWOOPXKFE-HSKKLARCSA-N
MW234.25 g/mol
LogP2.20
Rot. Bonds4

About 4-methoxy-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one

4-methoxy-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one (PubChem CID 53493728) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-methoxy-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one.

Molecular Properties

Compound Name4-methoxy-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one
PubChem CID53493728
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name4-methoxy-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one
SMILESCOc1cc(/C=C/C(C)=C/C(C)=O)oc(=O)c1
InChIInChI=1S/C13H14O4/c1-9(6-10(2)14)4-5-11-7-12(16-3)8-13(15)17-11/h4-8H,1-3H3/b5-4+,9-6+
InChIKeyLGJCELWOOPXKFE-HSKKLARCSA-N
XLogP2.20
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one?
The IUPAC name of 4-methoxy-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one (CID 53493728) is 4-methoxy-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one.
What is the SMILES notation for 4-methoxy-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one?
The canonical SMILES for 4-methoxy-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one is COc1cc(/C=C/C(C)=C/C(C)=O)oc(=O)c1.
What is the InChIKey of 4-methoxy-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one?
The InChIKey is LGJCELWOOPXKFE-HSKKLARCSA-N. The full InChI is InChI=1S/C13H14O4/c1-9(6-10(2)14)4-5-11-7-12(16-3)8-13(15)17-11/h4-8H,1-3H3/b5-4+,9-6+.
What are the key properties of 4-methoxy-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one?
4-methoxy-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one has a molecular weight of 234.25 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-[(1E,3E)-3-methyl-5-oxohexa-1,3-dienyl]pyran-2-one is sourced from PubChem (CID 53493728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).