4-oxopentan-2-yl 2-methylpropanoate

C9H16O3 — CID 89014078

IUPAC4-oxopentan-2-yl 2-methylpropanoate
SMILESCC(=O)CC(C)OC(=O)C(C)C
InChIInChI=1S/C9H16O3/c1-6(2)9(11)12-8(4)5-7(3)10/h6,8H,5H2,1-4H3
InChIKeyYYUVTTKHEZXABH-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.55
Rot. Bonds4

About 4-oxopentan-2-yl 2-methylpropanoate

4-oxopentan-2-yl 2-methylpropanoate (PubChem CID 89014078) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 4-oxopentan-2-yl 2-methylpropanoate.

Molecular Properties

Compound Name4-oxopentan-2-yl 2-methylpropanoate
PubChem CID89014078
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name4-oxopentan-2-yl 2-methylpropanoate
SMILESCC(=O)CC(C)OC(=O)C(C)C
InChIInChI=1S/C9H16O3/c1-6(2)9(11)12-8(4)5-7(3)10/h6,8H,5H2,1-4H3
InChIKeyYYUVTTKHEZXABH-UHFFFAOYSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxopentan-2-yl 2-methylpropanoate?
The IUPAC name of 4-oxopentan-2-yl 2-methylpropanoate (CID 89014078) is 4-oxopentan-2-yl 2-methylpropanoate.
What is the SMILES notation for 4-oxopentan-2-yl 2-methylpropanoate?
The canonical SMILES for 4-oxopentan-2-yl 2-methylpropanoate is CC(=O)CC(C)OC(=O)C(C)C.
What is the InChIKey of 4-oxopentan-2-yl 2-methylpropanoate?
The InChIKey is YYUVTTKHEZXABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-6(2)9(11)12-8(4)5-7(3)10/h6,8H,5H2,1-4H3.
What are the key properties of 4-oxopentan-2-yl 2-methylpropanoate?
4-oxopentan-2-yl 2-methylpropanoate has a molecular weight of 172.22 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopentan-2-yl 2-methylpropanoate is sourced from PubChem (CID 89014078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).