1-but-3-yn-2-yloxypent-1-yne

C9H12O — CID 57202524

IUPAC1-but-3-yn-2-yloxypent-1-yne
SMILESC#CC(C)OC#CCCC
InChIInChI=1S/C9H12O/c1-4-6-7-8-10-9(3)5-2/h2,9H,4,6H2,1,3H3
InChIKeyFKYOQOKLYMYPIQ-UHFFFAOYSA-N
MW136.19 g/mol
LogP1.79
Rot. Bonds2

About 1-but-3-yn-2-yloxypent-1-yne

1-but-3-yn-2-yloxypent-1-yne (PubChem CID 57202524) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 1-but-3-yn-2-yloxypent-1-yne.

Molecular Properties

Compound Name1-but-3-yn-2-yloxypent-1-yne
PubChem CID57202524
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name1-but-3-yn-2-yloxypent-1-yne
SMILESC#CC(C)OC#CCCC
InChIInChI=1S/C9H12O/c1-4-6-7-8-10-9(3)5-2/h2,9H,4,6H2,1,3H3
InChIKeyFKYOQOKLYMYPIQ-UHFFFAOYSA-N
XLogP1.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-yn-2-yloxypent-1-yne?
The IUPAC name of 1-but-3-yn-2-yloxypent-1-yne (CID 57202524) is 1-but-3-yn-2-yloxypent-1-yne.
What is the SMILES notation for 1-but-3-yn-2-yloxypent-1-yne?
The canonical SMILES for 1-but-3-yn-2-yloxypent-1-yne is C#CC(C)OC#CCCC.
What is the InChIKey of 1-but-3-yn-2-yloxypent-1-yne?
The InChIKey is FKYOQOKLYMYPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-4-6-7-8-10-9(3)5-2/h2,9H,4,6H2,1,3H3.
What are the key properties of 1-but-3-yn-2-yloxypent-1-yne?
1-but-3-yn-2-yloxypent-1-yne has a molecular weight of 136.19 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-yn-2-yloxypent-1-yne is sourced from PubChem (CID 57202524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).