propyl 4,4-dimethyl-3-oxopentanoate

C10H18O3 — CID 545328

IUPACpropyl 4,4-dimethyl-3-oxopentanoate
SMILESCCCOC(=O)CC(=O)C(C)(C)C
InChIInChI=1S/C10H18O3/c1-5-6-13-9(12)7-8(11)10(2,3)4/h5-7H2,1-4H3
InChIKeyLPHBJOLNSOETKW-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.94
Rot. Bonds4

About propyl 4,4-dimethyl-3-oxopentanoate

propyl 4,4-dimethyl-3-oxopentanoate (PubChem CID 545328) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is propyl 4,4-dimethyl-3-oxopentanoate.

Molecular Properties

Compound Namepropyl 4,4-dimethyl-3-oxopentanoate
PubChem CID545328
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Namepropyl 4,4-dimethyl-3-oxopentanoate
SMILESCCCOC(=O)CC(=O)C(C)(C)C
InChIInChI=1S/C10H18O3/c1-5-6-13-9(12)7-8(11)10(2,3)4/h5-7H2,1-4H3
InChIKeyLPHBJOLNSOETKW-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propyl 4,4-dimethyl-3-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propyl 4,4-dimethyl-3-oxopentanoate?
The IUPAC name of propyl 4,4-dimethyl-3-oxopentanoate (CID 545328) is propyl 4,4-dimethyl-3-oxopentanoate.
What is the SMILES notation for propyl 4,4-dimethyl-3-oxopentanoate?
The canonical SMILES for propyl 4,4-dimethyl-3-oxopentanoate is CCCOC(=O)CC(=O)C(C)(C)C.
What is the InChIKey of propyl 4,4-dimethyl-3-oxopentanoate?
The InChIKey is LPHBJOLNSOETKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-5-6-13-9(12)7-8(11)10(2,3)4/h5-7H2,1-4H3.
What are the key properties of propyl 4,4-dimethyl-3-oxopentanoate?
propyl 4,4-dimethyl-3-oxopentanoate has a molecular weight of 186.25 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4,4-dimethyl-3-oxopentanoate is sourced from PubChem (CID 545328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).