but-1-en-3-yne;methanol

C5H8O — CID 158856275

IUPACbut-1-en-3-yne;methanol
SMILESC#CC=C.CO
InChIInChI=1S/C4H4.CH4O/c1-3-4-2;1-2/h1,4H,2H2;2H,1H3
InChIKeyJACAIVOLFFQQGT-UHFFFAOYSA-N
MW84.12 g/mol
LogP0.41
Rot. Bonds

About but-1-en-3-yne;methanol

but-1-en-3-yne;methanol (PubChem CID 158856275) has the molecular formula C5H8O and a molecular weight of 84.12 g/mol. Its IUPAC name is but-1-en-3-yne;methanol.

Molecular Properties

Compound Namebut-1-en-3-yne;methanol
PubChem CID158856275
Molecular FormulaC5H8O
Molecular Weight84.12 g/mol
Exact Mass84.06
IUPAC Namebut-1-en-3-yne;methanol
SMILESC#CC=C.CO
InChIInChI=1S/C4H4.CH4O/c1-3-4-2;1-2/h1,4H,2H2;2H,1H3
InChIKeyJACAIVOLFFQQGT-UHFFFAOYSA-N
XLogP0.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50084.12
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(E)-4-chloropent-3-en-1-yne
CID 143498837
(E)-4-bromopent-3-en-1-yne
CID 143778319
(3Z,5E)-4-prop-1-ynylocta-1,3,5-trien-7-yne
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ethene;methanol
CID 159120988

Frequently Asked Questions

What is the IUPAC name of but-1-en-3-yne;methanol?
The IUPAC name of but-1-en-3-yne;methanol (CID 158856275) is but-1-en-3-yne;methanol.
What is the SMILES notation for but-1-en-3-yne;methanol?
The canonical SMILES for but-1-en-3-yne;methanol is C#CC=C.CO.
What is the InChIKey of but-1-en-3-yne;methanol?
The InChIKey is JACAIVOLFFQQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4.CH4O/c1-3-4-2;1-2/h1,4H,2H2;2H,1H3.
What are the key properties of but-1-en-3-yne;methanol?
but-1-en-3-yne;methanol has a molecular weight of 84.12 g/mol, XLogP of 0.41, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-en-3-yne;methanol is sourced from PubChem (CID 158856275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).