but-1-yn-1-ol;hydrate

C4H8O2 — CID 155679812

IUPACbut-1-yn-1-ol;hydrate
SMILESCCC#CO.O
InChIInChI=1S/C4H6O.H2O/c1-2-3-4-5;/h5H,2H2,1H3;1H2
InChIKeyYGUSKHHUILBAMD-UHFFFAOYSA-N
MW88.11 g/mol
LogP-0.09
Rot. Bonds

About but-1-yn-1-ol;hydrate

but-1-yn-1-ol;hydrate (PubChem CID 155679812) has the molecular formula C4H8O2 and a molecular weight of 88.11 g/mol. Its IUPAC name is but-1-yn-1-ol;hydrate.

Molecular Properties

Compound Namebut-1-yn-1-ol;hydrate
PubChem CID155679812
Molecular FormulaC4H8O2
Molecular Weight88.11 g/mol
Exact Mass88.05
IUPAC Namebut-1-yn-1-ol;hydrate
SMILESCCC#CO.O
InChIInChI=1S/C4H6O.H2O/c1-2-3-4-5;/h5H,2H2,1H3;1H2
InChIKeyYGUSKHHUILBAMD-UHFFFAOYSA-N
XLogP-0.09
TPSA51.73 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50088.11
LogP ≤ 5-0.09
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

but-1-yn-1-ol;hydrochloride
CID 71773502
but-1-yn-1-ol;hexan-1-ol;nitric acid;trihydrate
CID 173448789
dodec-1-yn-1-ol
CID 23002297
pentahecta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90,92,94,96,98,100,102-henpentacontayne
CID 58245632
3-methylphosphanylprop-1-yn-1-ol
CID 59893636
3-propoxyprop-1-yn-1-ol
CID 141179069
ethane;pent-2-yne
CID 165013869
ethanol;propanenitrile;hydrate
CID 158101075
(2S)-hept-4-yn-2-ol
CID 7568791
tricosa-2,5,8,11,14,17,20-heptayn-1-ol
CID 125325775
propylidynephosphane
CID 14790971
nona-2,4,6-triynamide
CID 46878538

Frequently Asked Questions

What is the IUPAC name of but-1-yn-1-ol;hydrate?
The IUPAC name of but-1-yn-1-ol;hydrate (CID 155679812) is but-1-yn-1-ol;hydrate.
What is the SMILES notation for but-1-yn-1-ol;hydrate?
The canonical SMILES for but-1-yn-1-ol;hydrate is CCC#CO.O.
What is the InChIKey of but-1-yn-1-ol;hydrate?
The InChIKey is YGUSKHHUILBAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O.H2O/c1-2-3-4-5;/h5H,2H2,1H3;1H2.
What are the key properties of but-1-yn-1-ol;hydrate?
but-1-yn-1-ol;hydrate has a molecular weight of 88.11 g/mol, XLogP of -0.09, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-yn-1-ol;hydrate is sourced from PubChem (CID 155679812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).