1-oxopropan-2-yl 2,2-dimethylpropanoate

C8H14O3 — CID 87537011

IUPAC1-oxopropan-2-yl 2,2-dimethylpropanoate
SMILESCC(C=O)OC(=O)C(C)(C)C
InChIInChI=1S/C8H14O3/c1-6(5-9)11-7(10)8(2,3)4/h5-6H,1-4H3
InChIKeyWYRXMYULVMYAEM-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.16
Rot. Bonds2

About 1-oxopropan-2-yl 2,2-dimethylpropanoate

1-oxopropan-2-yl 2,2-dimethylpropanoate (PubChem CID 87537011) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 1-oxopropan-2-yl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name1-oxopropan-2-yl 2,2-dimethylpropanoate
PubChem CID87537011
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name1-oxopropan-2-yl 2,2-dimethylpropanoate
SMILESCC(C=O)OC(=O)C(C)(C)C
InChIInChI=1S/C8H14O3/c1-6(5-9)11-7(10)8(2,3)4/h5-6H,1-4H3
InChIKeyWYRXMYULVMYAEM-UHFFFAOYSA-N
XLogP1.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.16
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 1-oxopropan-2-yl 2,2-dimethylpropanoate?
The IUPAC name of 1-oxopropan-2-yl 2,2-dimethylpropanoate (CID 87537011) is 1-oxopropan-2-yl 2,2-dimethylpropanoate.
What is the SMILES notation for 1-oxopropan-2-yl 2,2-dimethylpropanoate?
The canonical SMILES for 1-oxopropan-2-yl 2,2-dimethylpropanoate is CC(C=O)OC(=O)C(C)(C)C.
What is the InChIKey of 1-oxopropan-2-yl 2,2-dimethylpropanoate?
The InChIKey is WYRXMYULVMYAEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-6(5-9)11-7(10)8(2,3)4/h5-6H,1-4H3.
What are the key properties of 1-oxopropan-2-yl 2,2-dimethylpropanoate?
1-oxopropan-2-yl 2,2-dimethylpropanoate has a molecular weight of 158.20 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxopropan-2-yl 2,2-dimethylpropanoate is sourced from PubChem (CID 87537011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).