(2-methyl-1-oxopropan-2-yl) propanoate

C7H12O3 — CID 88871644

IUPAC(2-methyl-1-oxopropan-2-yl) propanoate
SMILESCCC(=O)OC(C)(C)C=O
InChIInChI=1S/C7H12O3/c1-4-6(9)10-7(2,3)5-8/h5H,4H2,1-3H3
InChIKeyRSLQJLKSLFCBQG-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.92
Rot. Bonds3

About (2-methyl-1-oxopropan-2-yl) propanoate

(2-methyl-1-oxopropan-2-yl) propanoate (PubChem CID 88871644) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is (2-methyl-1-oxopropan-2-yl) propanoate.

Molecular Properties

Compound Name(2-methyl-1-oxopropan-2-yl) propanoate
PubChem CID88871644
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name(2-methyl-1-oxopropan-2-yl) propanoate
SMILESCCC(=O)OC(C)(C)C=O
InChIInChI=1S/C7H12O3/c1-4-6(9)10-7(2,3)5-8/h5H,4H2,1-3H3
InChIKeyRSLQJLKSLFCBQG-UHFFFAOYSA-N
XLogP0.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-oxopropan-2-yl) propanoate?
The IUPAC name of (2-methyl-1-oxopropan-2-yl) propanoate (CID 88871644) is (2-methyl-1-oxopropan-2-yl) propanoate.
What is the SMILES notation for (2-methyl-1-oxopropan-2-yl) propanoate?
The canonical SMILES for (2-methyl-1-oxopropan-2-yl) propanoate is CCC(=O)OC(C)(C)C=O.
What is the InChIKey of (2-methyl-1-oxopropan-2-yl) propanoate?
The InChIKey is RSLQJLKSLFCBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-4-6(9)10-7(2,3)5-8/h5H,4H2,1-3H3.
What are the key properties of (2-methyl-1-oxopropan-2-yl) propanoate?
(2-methyl-1-oxopropan-2-yl) propanoate has a molecular weight of 144.17 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-oxopropan-2-yl) propanoate is sourced from PubChem (CID 88871644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).