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

C9H10O4 — CID 3023313

IUPAC(4-oxopyran-3-yl) 2-methylpropanoate
SMILESCC(C)C(=O)Oc1coccc1=O
InChIInChI=1S/C9H10O4/c1-6(2)9(11)13-8-5-12-4-3-7(8)10/h3-6H,1-2H3
InChIKeyPVKKITURLYACSF-UHFFFAOYSA-N
MW182.18 g/mol
LogP1.20
Rot. Bonds2

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

(4-oxopyran-3-yl) 2-methylpropanoate (PubChem CID 3023313) has the molecular formula C9H10O4 and a molecular weight of 182.18 g/mol. Its IUPAC name is (4-oxopyran-3-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(4-oxopyran-3-yl) 2-methylpropanoate
PubChem CID3023313
Molecular FormulaC9H10O4
Molecular Weight182.18 g/mol
Exact Mass182.06
IUPAC Name(4-oxopyran-3-yl) 2-methylpropanoate
SMILESCC(C)C(=O)Oc1coccc1=O
InChIInChI=1S/C9H10O4/c1-6(2)9(11)13-8-5-12-4-3-7(8)10/h3-6H,1-2H3
InChIKeyPVKKITURLYACSF-UHFFFAOYSA-N
XLogP1.20
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-oxopyran-3-yl) 2-methylpropanoate?
The IUPAC name of (4-oxopyran-3-yl) 2-methylpropanoate (CID 3023313) is (4-oxopyran-3-yl) 2-methylpropanoate.
What is the SMILES notation for (4-oxopyran-3-yl) 2-methylpropanoate?
The canonical SMILES for (4-oxopyran-3-yl) 2-methylpropanoate is CC(C)C(=O)Oc1coccc1=O.
What is the InChIKey of (4-oxopyran-3-yl) 2-methylpropanoate?
The InChIKey is PVKKITURLYACSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-6(2)9(11)13-8-5-12-4-3-7(8)10/h3-6H,1-2H3.
What are the key properties of (4-oxopyran-3-yl) 2-methylpropanoate?
(4-oxopyran-3-yl) 2-methylpropanoate has a molecular weight of 182.18 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopyran-3-yl) 2-methylpropanoate is sourced from PubChem (CID 3023313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).