ethyl 3,3-dimethyl-5-oxohexanoate

C10H18O3 — CID 54445106

IUPACethyl 3,3-dimethyl-5-oxohexanoate
SMILESCCOC(=O)CC(C)(C)CC(C)=O
InChIInChI=1S/C10H18O3/c1-5-13-9(12)7-10(3,4)6-8(2)11/h5-7H2,1-4H3
InChIKeyWQYBQHLAONTIRY-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.94
Rot. Bonds5

About ethyl 3,3-dimethyl-5-oxohexanoate

ethyl 3,3-dimethyl-5-oxohexanoate (PubChem CID 54445106) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-5-oxohexanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-5-oxohexanoate
PubChem CID54445106
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nameethyl 3,3-dimethyl-5-oxohexanoate
SMILESCCOC(=O)CC(C)(C)CC(C)=O
InChIInChI=1S/C10H18O3/c1-5-13-9(12)7-10(3,4)6-8(2)11/h5-7H2,1-4H3
InChIKeyWQYBQHLAONTIRY-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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

Analyze ethyl 3,3-dimethyl-5-oxohexanoate 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 ethyl 3,3-dimethyl-5-oxohexanoate?
The IUPAC name of ethyl 3,3-dimethyl-5-oxohexanoate (CID 54445106) is ethyl 3,3-dimethyl-5-oxohexanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-5-oxohexanoate?
The canonical SMILES for ethyl 3,3-dimethyl-5-oxohexanoate is CCOC(=O)CC(C)(C)CC(C)=O.
What is the InChIKey of ethyl 3,3-dimethyl-5-oxohexanoate?
The InChIKey is WQYBQHLAONTIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-5-13-9(12)7-10(3,4)6-8(2)11/h5-7H2,1-4H3.
What are the key properties of ethyl 3,3-dimethyl-5-oxohexanoate?
ethyl 3,3-dimethyl-5-oxohexanoate has a molecular weight of 186.25 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-5-oxohexanoate is sourced from PubChem (CID 54445106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).