3-ethoxy-3,4-dimethylhex-1-yne

C10H18O — CID 550222

IUPAC3-ethoxy-3,4-dimethylhex-1-yne
SMILESC#CC(C)(OCC)C(C)CC
InChIInChI=1S/C10H18O/c1-6-9(4)10(5,7-2)11-8-3/h2,9H,6,8H2,1,3-5H3
InChIKeyGPZPYJMSEBCLFU-UHFFFAOYSA-N
MW154.25 g/mol
LogP2.46
Rot. Bonds4

About 3-ethoxy-3,4-dimethylhex-1-yne

3-ethoxy-3,4-dimethylhex-1-yne (PubChem CID 550222) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is 3-ethoxy-3,4-dimethylhex-1-yne.

Molecular Properties

Compound Name3-ethoxy-3,4-dimethylhex-1-yne
PubChem CID550222
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name3-ethoxy-3,4-dimethylhex-1-yne
SMILESC#CC(C)(OCC)C(C)CC
InChIInChI=1S/C10H18O/c1-6-9(4)10(5,7-2)11-8-3/h2,9H,6,8H2,1,3-5H3
InChIKeyGPZPYJMSEBCLFU-UHFFFAOYSA-N
XLogP2.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-ethoxy-3,4-dimethylhex-1-yne 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 3-ethoxy-3,4-dimethylhex-1-yne?
The IUPAC name of 3-ethoxy-3,4-dimethylhex-1-yne (CID 550222) is 3-ethoxy-3,4-dimethylhex-1-yne.
What is the SMILES notation for 3-ethoxy-3,4-dimethylhex-1-yne?
The canonical SMILES for 3-ethoxy-3,4-dimethylhex-1-yne is C#CC(C)(OCC)C(C)CC.
What is the InChIKey of 3-ethoxy-3,4-dimethylhex-1-yne?
The InChIKey is GPZPYJMSEBCLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O/c1-6-9(4)10(5,7-2)11-8-3/h2,9H,6,8H2,1,3-5H3.
What are the key properties of 3-ethoxy-3,4-dimethylhex-1-yne?
3-ethoxy-3,4-dimethylhex-1-yne has a molecular weight of 154.25 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3,4-dimethylhex-1-yne is sourced from PubChem (CID 550222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).