5-(3-but-3-ynoxy-3-methylbutoxy)-5-methylhex-1-yne

C16H26O2 — CID 123925615

IUPAC5-(3-but-3-ynoxy-3-methylbutoxy)-5-methylhex-1-yne
SMILESC#CCCOC(C)(C)CCOC(C)(C)CCC#C
InChIInChI=1S/C16H26O2/c1-7-9-11-15(3,4)18-14-12-16(5,6)17-13-10-8-2/h1-2H,9-14H2,3-6H3
InChIKeyGDZHPQPFIGMFMC-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.40
Rot. Bonds9

About 5-(3-but-3-ynoxy-3-methylbutoxy)-5-methylhex-1-yne

5-(3-but-3-ynoxy-3-methylbutoxy)-5-methylhex-1-yne (PubChem CID 123925615) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 5-(3-but-3-ynoxy-3-methylbutoxy)-5-methylhex-1-yne.

Molecular Properties

Compound Name5-(3-but-3-ynoxy-3-methylbutoxy)-5-methylhex-1-yne
PubChem CID123925615
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name5-(3-but-3-ynoxy-3-methylbutoxy)-5-methylhex-1-yne
SMILESC#CCCOC(C)(C)CCOC(C)(C)CCC#C
InChIInChI=1S/C16H26O2/c1-7-9-11-15(3,4)18-14-12-16(5,6)17-13-10-8-2/h1-2H,9-14H2,3-6H3
InChIKeyGDZHPQPFIGMFMC-UHFFFAOYSA-N
XLogP3.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(3-but-3-ynoxy-3-methylbutoxy)-5-methylhex-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-(3-but-3-ynoxy-3-methylbutoxy)-5-methylhex-1-yne?
The IUPAC name of 5-(3-but-3-ynoxy-3-methylbutoxy)-5-methylhex-1-yne (CID 123925615) is 5-(3-but-3-ynoxy-3-methylbutoxy)-5-methylhex-1-yne.
What is the SMILES notation for 5-(3-but-3-ynoxy-3-methylbutoxy)-5-methylhex-1-yne?
The canonical SMILES for 5-(3-but-3-ynoxy-3-methylbutoxy)-5-methylhex-1-yne is C#CCCOC(C)(C)CCOC(C)(C)CCC#C.
What is the InChIKey of 5-(3-but-3-ynoxy-3-methylbutoxy)-5-methylhex-1-yne?
The InChIKey is GDZHPQPFIGMFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-7-9-11-15(3,4)18-14-12-16(5,6)17-13-10-8-2/h1-2H,9-14H2,3-6H3.
What are the key properties of 5-(3-but-3-ynoxy-3-methylbutoxy)-5-methylhex-1-yne?
5-(3-but-3-ynoxy-3-methylbutoxy)-5-methylhex-1-yne has a molecular weight of 250.38 g/mol, XLogP of 3.40, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-but-3-ynoxy-3-methylbutoxy)-5-methylhex-1-yne is sourced from PubChem (CID 123925615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).