but-2-yne;1-methoxypropane;molecular hydrogen;hydrate

C8H22O2 — CID 159701527

IUPACbut-2-yne;1-methoxypropane;molecular hydrogen;hydrate
SMILESCC#CC.CCCOC.O.[H][H].[H][H]
InChIInChI=1S/C4H10O.C4H6.H2O.2H2/c1-3-4-5-2;1-3-4-2;;;/h3-4H2,1-2H3;1-2H3;1H2;2*1H
InChIKeyQUISURPMOXZSOW-UHFFFAOYSA-N
MW150.26 g/mol
LogP1.74
Rot. Bonds2

About but-2-yne;1-methoxypropane;molecular hydrogen;hydrate

but-2-yne;1-methoxypropane;molecular hydrogen;hydrate (PubChem CID 159701527) has the molecular formula C8H22O2 and a molecular weight of 150.26 g/mol. Its IUPAC name is but-2-yne;1-methoxypropane;molecular hydrogen;hydrate.

Molecular Properties

Compound Namebut-2-yne;1-methoxypropane;molecular hydrogen;hydrate
PubChem CID159701527
Molecular FormulaC8H22O2
Molecular Weight150.26 g/mol
Exact Mass150.16
IUPAC Namebut-2-yne;1-methoxypropane;molecular hydrogen;hydrate
SMILESCC#CC.CCCOC.O.[H][H].[H][H]
InChIInChI=1S/C4H10O.C4H6.H2O.2H2/c1-3-4-5-2;1-3-4-2;;;/h3-4H2,1-2H3;1-2H3;1H2;2*1H
InChIKeyQUISURPMOXZSOW-UHFFFAOYSA-N
XLogP1.74
TPSA40.73 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.26
LogP ≤ 51.74
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 but-2-yne;1-methoxypropane;molecular hydrogen;hydrate?
The IUPAC name of but-2-yne;1-methoxypropane;molecular hydrogen;hydrate (CID 159701527) is but-2-yne;1-methoxypropane;molecular hydrogen;hydrate.
What is the SMILES notation for but-2-yne;1-methoxypropane;molecular hydrogen;hydrate?
The canonical SMILES for but-2-yne;1-methoxypropane;molecular hydrogen;hydrate is CC#CC.CCCOC.O.[H][H].[H][H].
What is the InChIKey of but-2-yne;1-methoxypropane;molecular hydrogen;hydrate?
The InChIKey is QUISURPMOXZSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O.C4H6.H2O.2H2/c1-3-4-5-2;1-3-4-2;;;/h3-4H2,1-2H3;1-2H3;1H2;2*1H.
What are the key properties of but-2-yne;1-methoxypropane;molecular hydrogen;hydrate?
but-2-yne;1-methoxypropane;molecular hydrogen;hydrate has a molecular weight of 150.26 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-yne;1-methoxypropane;molecular hydrogen;hydrate is sourced from PubChem (CID 159701527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).