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

C11H12O3 — CID 139591641

IUPAC3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one
SMILESCC(=O)/C=C(\C)c1ccc(C)c(=O)o1
InChIInChI=1S/C11H12O3/c1-7-4-5-10(14-11(7)13)8(2)6-9(3)12/h4-6H,1-3H3/b8-6+
InChIKeyVUBOIQFUPSWOPP-SOFGYWHQSA-N
MW192.21 g/mol
LogP1.94
Rot. Bonds2

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

3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one (PubChem CID 139591641) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one.

Molecular Properties

Compound Name3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one
PubChem CID139591641
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one
SMILESCC(=O)/C=C(\C)c1ccc(C)c(=O)o1
InChIInChI=1S/C11H12O3/c1-7-4-5-10(14-11(7)13)8(2)6-9(3)12/h4-6H,1-3H3/b8-6+
InChIKeyVUBOIQFUPSWOPP-SOFGYWHQSA-N
XLogP1.94
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one?
The IUPAC name of 3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one (CID 139591641) is 3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one.
What is the SMILES notation for 3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one?
The canonical SMILES for 3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one is CC(=O)/C=C(\C)c1ccc(C)c(=O)o1.
What is the InChIKey of 3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one?
The InChIKey is VUBOIQFUPSWOPP-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H12O3/c1-7-4-5-10(14-11(7)13)8(2)6-9(3)12/h4-6H,1-3H3/b8-6+.
What are the key properties of 3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one?
3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one has a molecular weight of 192.21 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[(E)-4-oxopent-2-en-2-yl]pyran-2-one is sourced from PubChem (CID 139591641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).