(2-methyl-4-oxopyran-3-yl) (Z)-2-methylbut-2-enoate

C11H12O4 — CID 176754547

IUPAC(2-methyl-4-oxopyran-3-yl) (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)Oc1c(C)occc1=O
InChIInChI=1S/C11H12O4/c1-4-7(2)11(13)15-10-8(3)14-6-5-9(10)12/h4-6H,1-3H3/b7-4-
InChIKeyOBIBITZEGWFUEE-DAXSKMNVSA-N
MW208.21 g/mol
LogP1.82
Rot. Bonds2

About (2-methyl-4-oxopyran-3-yl) (Z)-2-methylbut-2-enoate

(2-methyl-4-oxopyran-3-yl) (Z)-2-methylbut-2-enoate (PubChem CID 176754547) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is (2-methyl-4-oxopyran-3-yl) (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name(2-methyl-4-oxopyran-3-yl) (Z)-2-methylbut-2-enoate
PubChem CID176754547
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name(2-methyl-4-oxopyran-3-yl) (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)Oc1c(C)occc1=O
InChIInChI=1S/C11H12O4/c1-4-7(2)11(13)15-10-8(3)14-6-5-9(10)12/h4-6H,1-3H3/b7-4-
InChIKeyOBIBITZEGWFUEE-DAXSKMNVSA-N
XLogP1.82
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.82
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 (2-methyl-4-oxopyran-3-yl) (Z)-2-methylbut-2-enoate?
The IUPAC name of (2-methyl-4-oxopyran-3-yl) (Z)-2-methylbut-2-enoate (CID 176754547) is (2-methyl-4-oxopyran-3-yl) (Z)-2-methylbut-2-enoate.
What is the SMILES notation for (2-methyl-4-oxopyran-3-yl) (Z)-2-methylbut-2-enoate?
The canonical SMILES for (2-methyl-4-oxopyran-3-yl) (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)Oc1c(C)occc1=O.
What is the InChIKey of (2-methyl-4-oxopyran-3-yl) (Z)-2-methylbut-2-enoate?
The InChIKey is OBIBITZEGWFUEE-DAXSKMNVSA-N. The full InChI is InChI=1S/C11H12O4/c1-4-7(2)11(13)15-10-8(3)14-6-5-9(10)12/h4-6H,1-3H3/b7-4-.
What are the key properties of (2-methyl-4-oxopyran-3-yl) (Z)-2-methylbut-2-enoate?
(2-methyl-4-oxopyran-3-yl) (Z)-2-methylbut-2-enoate has a molecular weight of 208.21 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-oxopyran-3-yl) (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 176754547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).