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

C12H16O4 — CID 88797302

IUPAC(2-methyl-4-oxopyran-3-yl) 3-methylpentanoate
SMILESCCC(C)CC(=O)Oc1c(C)occc1=O
InChIInChI=1S/C12H16O4/c1-4-8(2)7-11(14)16-12-9(3)15-6-5-10(12)13/h5-6,8H,4,7H2,1-3H3
InChIKeyGSAGCLDBHSOWNC-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.29
Rot. Bonds4

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

(2-methyl-4-oxopyran-3-yl) 3-methylpentanoate (PubChem CID 88797302) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (2-methyl-4-oxopyran-3-yl) 3-methylpentanoate.

Molecular Properties

Compound Name(2-methyl-4-oxopyran-3-yl) 3-methylpentanoate
PubChem CID88797302
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(2-methyl-4-oxopyran-3-yl) 3-methylpentanoate
SMILESCCC(C)CC(=O)Oc1c(C)occc1=O
InChIInChI=1S/C12H16O4/c1-4-8(2)7-11(14)16-12-9(3)15-6-5-10(12)13/h5-6,8H,4,7H2,1-3H3
InChIKeyGSAGCLDBHSOWNC-UHFFFAOYSA-N
XLogP2.29
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.29
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) 3-methylpentanoate?
The IUPAC name of (2-methyl-4-oxopyran-3-yl) 3-methylpentanoate (CID 88797302) is (2-methyl-4-oxopyran-3-yl) 3-methylpentanoate.
What is the SMILES notation for (2-methyl-4-oxopyran-3-yl) 3-methylpentanoate?
The canonical SMILES for (2-methyl-4-oxopyran-3-yl) 3-methylpentanoate is CCC(C)CC(=O)Oc1c(C)occc1=O.
What is the InChIKey of (2-methyl-4-oxopyran-3-yl) 3-methylpentanoate?
The InChIKey is GSAGCLDBHSOWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-8(2)7-11(14)16-12-9(3)15-6-5-10(12)13/h5-6,8H,4,7H2,1-3H3.
What are the key properties of (2-methyl-4-oxopyran-3-yl) 3-methylpentanoate?
(2-methyl-4-oxopyran-3-yl) 3-methylpentanoate has a molecular weight of 224.26 g/mol, XLogP of 2.29, 4 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) 3-methylpentanoate is sourced from PubChem (CID 88797302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).