(2-methyl-6-oxopyran-4-yl) 3-ethenylbenzoate

C15H12O4 — CID 121308480

IUPAC(2-methyl-6-oxopyran-4-yl) 3-ethenylbenzoate
SMILESC=Cc1cccc(C(=O)Oc2cc(C)oc(=O)c2)c1
InChIInChI=1S/C15H12O4/c1-3-11-5-4-6-12(8-11)15(17)19-13-7-10(2)18-14(16)9-13/h3-9H,1H2,2H3
InChIKeyPQDWQHLWIJTEHZ-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.81
Rot. Bonds3

About (2-methyl-6-oxopyran-4-yl) 3-ethenylbenzoate

(2-methyl-6-oxopyran-4-yl) 3-ethenylbenzoate (PubChem CID 121308480) has the molecular formula C15H12O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is (2-methyl-6-oxopyran-4-yl) 3-ethenylbenzoate.

Molecular Properties

Compound Name(2-methyl-6-oxopyran-4-yl) 3-ethenylbenzoate
PubChem CID121308480
Molecular FormulaC15H12O4
Molecular Weight256.26 g/mol
Exact Mass256.07
IUPAC Name(2-methyl-6-oxopyran-4-yl) 3-ethenylbenzoate
SMILESC=Cc1cccc(C(=O)Oc2cc(C)oc(=O)c2)c1
InChIInChI=1S/C15H12O4/c1-3-11-5-4-6-12(8-11)15(17)19-13-7-10(2)18-14(16)9-13/h3-9H,1H2,2H3
InChIKeyPQDWQHLWIJTEHZ-UHFFFAOYSA-N
XLogP2.81
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-6-oxopyran-4-yl) 3-ethenylbenzoate?
The IUPAC name of (2-methyl-6-oxopyran-4-yl) 3-ethenylbenzoate (CID 121308480) is (2-methyl-6-oxopyran-4-yl) 3-ethenylbenzoate.
What is the SMILES notation for (2-methyl-6-oxopyran-4-yl) 3-ethenylbenzoate?
The canonical SMILES for (2-methyl-6-oxopyran-4-yl) 3-ethenylbenzoate is C=Cc1cccc(C(=O)Oc2cc(C)oc(=O)c2)c1.
What is the InChIKey of (2-methyl-6-oxopyran-4-yl) 3-ethenylbenzoate?
The InChIKey is PQDWQHLWIJTEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4/c1-3-11-5-4-6-12(8-11)15(17)19-13-7-10(2)18-14(16)9-13/h3-9H,1H2,2H3.
What are the key properties of (2-methyl-6-oxopyran-4-yl) 3-ethenylbenzoate?
(2-methyl-6-oxopyran-4-yl) 3-ethenylbenzoate has a molecular weight of 256.26 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-6-oxopyran-4-yl) 3-ethenylbenzoate is sourced from PubChem (CID 121308480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).