4-ethyl-1,1-dimethoxyhexan-2-one

C10H20O3 — CID 82920405

IUPAC4-ethyl-1,1-dimethoxyhexan-2-one
SMILESCCC(CC)CC(=O)C(OC)OC
InChIInChI=1S/C10H20O3/c1-5-8(6-2)7-9(11)10(12-3)13-4/h8,10H,5-7H2,1-4H3
InChIKeyZBTCWSZOSAMXKD-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.00
Rot. Bonds7

About 4-ethyl-1,1-dimethoxyhexan-2-one

4-ethyl-1,1-dimethoxyhexan-2-one (PubChem CID 82920405) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 4-ethyl-1,1-dimethoxyhexan-2-one.

Molecular Properties

Compound Name4-ethyl-1,1-dimethoxyhexan-2-one
PubChem CID82920405
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name4-ethyl-1,1-dimethoxyhexan-2-one
SMILESCCC(CC)CC(=O)C(OC)OC
InChIInChI=1S/C10H20O3/c1-5-8(6-2)7-9(11)10(12-3)13-4/h8,10H,5-7H2,1-4H3
InChIKeyZBTCWSZOSAMXKD-UHFFFAOYSA-N
XLogP2.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-ethyl-1,1-dimethoxyhexan-2-one 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 4-ethyl-1,1-dimethoxyhexan-2-one?
The IUPAC name of 4-ethyl-1,1-dimethoxyhexan-2-one (CID 82920405) is 4-ethyl-1,1-dimethoxyhexan-2-one.
What is the SMILES notation for 4-ethyl-1,1-dimethoxyhexan-2-one?
The canonical SMILES for 4-ethyl-1,1-dimethoxyhexan-2-one is CCC(CC)CC(=O)C(OC)OC.
What is the InChIKey of 4-ethyl-1,1-dimethoxyhexan-2-one?
The InChIKey is ZBTCWSZOSAMXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-5-8(6-2)7-9(11)10(12-3)13-4/h8,10H,5-7H2,1-4H3.
What are the key properties of 4-ethyl-1,1-dimethoxyhexan-2-one?
4-ethyl-1,1-dimethoxyhexan-2-one has a molecular weight of 188.27 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1,1-dimethoxyhexan-2-one is sourced from PubChem (CID 82920405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).