ethyl 2,2-dimethyl-3-oxopentanoate

C9H16O3 — CID 533709

IUPACethyl 2,2-dimethyl-3-oxopentanoate
SMILESCCOC(=O)C(C)(C)C(=O)CC
InChIInChI=1S/C9H16O3/c1-5-7(10)9(3,4)8(11)12-6-2/h5-6H2,1-4H3
InChIKeyWIOMWIBESRUZSR-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.55
Rot. Bonds4

About ethyl 2,2-dimethyl-3-oxopentanoate

ethyl 2,2-dimethyl-3-oxopentanoate (PubChem CID 533709) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-3-oxopentanoate
PubChem CID533709
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl 2,2-dimethyl-3-oxopentanoate
SMILESCCOC(=O)C(C)(C)C(=O)CC
InChIInChI=1S/C9H16O3/c1-5-7(10)9(3,4)8(11)12-6-2/h5-6H2,1-4H3
InChIKeyWIOMWIBESRUZSR-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-3-oxopentanoate?
The IUPAC name of ethyl 2,2-dimethyl-3-oxopentanoate (CID 533709) is ethyl 2,2-dimethyl-3-oxopentanoate.
What is the SMILES notation for ethyl 2,2-dimethyl-3-oxopentanoate?
The canonical SMILES for ethyl 2,2-dimethyl-3-oxopentanoate is CCOC(=O)C(C)(C)C(=O)CC.
What is the InChIKey of ethyl 2,2-dimethyl-3-oxopentanoate?
The InChIKey is WIOMWIBESRUZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-7(10)9(3,4)8(11)12-6-2/h5-6H2,1-4H3.
What are the key properties of ethyl 2,2-dimethyl-3-oxopentanoate?
ethyl 2,2-dimethyl-3-oxopentanoate 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 ethyl 2,2-dimethyl-3-oxopentanoate is sourced from PubChem (CID 533709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).