5-ethoxy-3-methylpent-1-yne

C8H14O — CID 54525103

IUPAC5-ethoxy-3-methylpent-1-yne
SMILESC#CC(C)CCOCC
InChIInChI=1S/C8H14O/c1-4-8(3)6-7-9-5-2/h1,8H,5-7H2,2-3H3
InChIKeyYSOQYWQQDMVHSH-UHFFFAOYSA-N
MW126.20 g/mol
LogP1.68
Rot. Bonds4

About 5-ethoxy-3-methylpent-1-yne

5-ethoxy-3-methylpent-1-yne (PubChem CID 54525103) has the molecular formula C8H14O and a molecular weight of 126.20 g/mol. Its IUPAC name is 5-ethoxy-3-methylpent-1-yne.

Molecular Properties

Compound Name5-ethoxy-3-methylpent-1-yne
PubChem CID54525103
Molecular FormulaC8H14O
Molecular Weight126.20 g/mol
Exact Mass126.10
IUPAC Name5-ethoxy-3-methylpent-1-yne
SMILESC#CC(C)CCOCC
InChIInChI=1S/C8H14O/c1-4-8(3)6-7-9-5-2/h1,8H,5-7H2,2-3H3
InChIKeyYSOQYWQQDMVHSH-UHFFFAOYSA-N
XLogP1.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-ethoxy-3-methylpent-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 5-ethoxy-3-methylpent-1-yne?
The IUPAC name of 5-ethoxy-3-methylpent-1-yne (CID 54525103) is 5-ethoxy-3-methylpent-1-yne.
What is the SMILES notation for 5-ethoxy-3-methylpent-1-yne?
The canonical SMILES for 5-ethoxy-3-methylpent-1-yne is C#CC(C)CCOCC.
What is the InChIKey of 5-ethoxy-3-methylpent-1-yne?
The InChIKey is YSOQYWQQDMVHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O/c1-4-8(3)6-7-9-5-2/h1,8H,5-7H2,2-3H3.
What are the key properties of 5-ethoxy-3-methylpent-1-yne?
5-ethoxy-3-methylpent-1-yne has a molecular weight of 126.20 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-3-methylpent-1-yne is sourced from PubChem (CID 54525103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).