4-methoxy-3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one

C12H14O4 — CID 11413395

IUPAC4-methoxy-3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one
SMILESCOc1cc(/C(C)=C/C(C)=O)oc(=O)c1C
InChIInChI=1S/C12H14O4/c1-7(5-8(2)13)10-6-11(15-4)9(3)12(14)16-10/h5-6H,1-4H3/b7-5+
InChIKeyGPMIPHAWSKXHCS-FNORWQNLSA-N
MW222.24 g/mol
LogP1.95
Rot. Bonds3

About 4-methoxy-3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one

4-methoxy-3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one (PubChem CID 11413395) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-methoxy-3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one.

Molecular Properties

Compound Name4-methoxy-3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one
PubChem CID11413395
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name4-methoxy-3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one
SMILESCOc1cc(/C(C)=C/C(C)=O)oc(=O)c1C
InChIInChI=1S/C12H14O4/c1-7(5-8(2)13)10-6-11(15-4)9(3)12(14)16-10/h5-6H,1-4H3/b7-5+
InChIKeyGPMIPHAWSKXHCS-FNORWQNLSA-N
XLogP1.95
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one?
The IUPAC name of 4-methoxy-3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one (CID 11413395) is 4-methoxy-3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one.
What is the SMILES notation for 4-methoxy-3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one?
The canonical SMILES for 4-methoxy-3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one is COc1cc(/C(C)=C/C(C)=O)oc(=O)c1C.
What is the InChIKey of 4-methoxy-3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one?
The InChIKey is GPMIPHAWSKXHCS-FNORWQNLSA-N. The full InChI is InChI=1S/C12H14O4/c1-7(5-8(2)13)10-6-11(15-4)9(3)12(14)16-10/h5-6H,1-4H3/b7-5+.
What are the key properties of 4-methoxy-3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one?
4-methoxy-3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one has a molecular weight of 222.24 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one is sourced from PubChem (CID 11413395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).