3-(ethoxymethoxy)oct-1-en-6-yne

C11H18O2 — CID 101073793

IUPAC3-(ethoxymethoxy)oct-1-en-6-yne
SMILESC=CC(CCC#CC)OCOCC
InChIInChI=1S/C11H18O2/c1-4-7-8-9-11(5-2)13-10-12-6-3/h5,11H,2,6,8-10H2,1,3H3
InChIKeyJUSBUFNVBUHYMC-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.36
Rot. Bonds7

About 3-(ethoxymethoxy)oct-1-en-6-yne

3-(ethoxymethoxy)oct-1-en-6-yne (PubChem CID 101073793) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 3-(ethoxymethoxy)oct-1-en-6-yne.

Molecular Properties

Compound Name3-(ethoxymethoxy)oct-1-en-6-yne
PubChem CID101073793
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name3-(ethoxymethoxy)oct-1-en-6-yne
SMILESC=CC(CCC#CC)OCOCC
InChIInChI=1S/C11H18O2/c1-4-7-8-9-11(5-2)13-10-12-6-3/h5,11H,2,6,8-10H2,1,3H3
InChIKeyJUSBUFNVBUHYMC-UHFFFAOYSA-N
XLogP2.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(ethoxymethoxy)oct-1-en-6-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-(ethoxymethoxy)oct-1-en-6-yne?
The IUPAC name of 3-(ethoxymethoxy)oct-1-en-6-yne (CID 101073793) is 3-(ethoxymethoxy)oct-1-en-6-yne.
What is the SMILES notation for 3-(ethoxymethoxy)oct-1-en-6-yne?
The canonical SMILES for 3-(ethoxymethoxy)oct-1-en-6-yne is C=CC(CCC#CC)OCOCC.
What is the InChIKey of 3-(ethoxymethoxy)oct-1-en-6-yne?
The InChIKey is JUSBUFNVBUHYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-7-8-9-11(5-2)13-10-12-6-3/h5,11H,2,6,8-10H2,1,3H3.
What are the key properties of 3-(ethoxymethoxy)oct-1-en-6-yne?
3-(ethoxymethoxy)oct-1-en-6-yne has a molecular weight of 182.26 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethoxy)oct-1-en-6-yne is sourced from PubChem (CID 101073793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).