(2-methyl-4-oxopyran-3-yl) 2-methylpropanoate

C10H12O4 — CID 3354132

IUPAC(2-methyl-4-oxopyran-3-yl) 2-methylpropanoate
SMILESCc1occc(=O)c1OC(=O)C(C)C
InChIInChI=1S/C10H12O4/c1-6(2)10(12)14-9-7(3)13-5-4-8(9)11/h4-6H,1-3H3
InChIKeyVSBHYRPUJHEOBE-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.51
Rot. Bonds2

About (2-methyl-4-oxopyran-3-yl) 2-methylpropanoate

(2-methyl-4-oxopyran-3-yl) 2-methylpropanoate (PubChem CID 3354132) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (2-methyl-4-oxopyran-3-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(2-methyl-4-oxopyran-3-yl) 2-methylpropanoate
PubChem CID3354132
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(2-methyl-4-oxopyran-3-yl) 2-methylpropanoate
SMILESCc1occc(=O)c1OC(=O)C(C)C
InChIInChI=1S/C10H12O4/c1-6(2)10(12)14-9-7(3)13-5-4-8(9)11/h4-6H,1-3H3
InChIKeyVSBHYRPUJHEOBE-UHFFFAOYSA-N
XLogP1.51
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-oxopyran-3-yl) 2-methylpropanoate?
The IUPAC name of (2-methyl-4-oxopyran-3-yl) 2-methylpropanoate (CID 3354132) is (2-methyl-4-oxopyran-3-yl) 2-methylpropanoate.
What is the SMILES notation for (2-methyl-4-oxopyran-3-yl) 2-methylpropanoate?
The canonical SMILES for (2-methyl-4-oxopyran-3-yl) 2-methylpropanoate is Cc1occc(=O)c1OC(=O)C(C)C.
What is the InChIKey of (2-methyl-4-oxopyran-3-yl) 2-methylpropanoate?
The InChIKey is VSBHYRPUJHEOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-6(2)10(12)14-9-7(3)13-5-4-8(9)11/h4-6H,1-3H3.
What are the key properties of (2-methyl-4-oxopyran-3-yl) 2-methylpropanoate?
(2-methyl-4-oxopyran-3-yl) 2-methylpropanoate has a molecular weight of 196.20 g/mol, XLogP of 1.51, 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) 2-methylpropanoate is sourced from PubChem (CID 3354132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).