but-3-ynoic acid;hydrate

C4H6O3 — CID 141468447

IUPACbut-3-ynoic acid;hydrate
SMILESC#CCC(=O)O.O
InChIInChI=1S/C4H4O2.H2O/c1-2-3-4(5)6;/h1H,3H2,(H,5,6);1H2
InChIKeyXHHRDPXCPVXFKH-UHFFFAOYSA-N
MW102.09 g/mol
LogP-0.73
Rot. Bonds1

About but-3-ynoic acid;hydrate

but-3-ynoic acid;hydrate (PubChem CID 141468447) has the molecular formula C4H6O3 and a molecular weight of 102.09 g/mol. Its IUPAC name is but-3-ynoic acid;hydrate.

Molecular Properties

Compound Namebut-3-ynoic acid;hydrate
PubChem CID141468447
Molecular FormulaC4H6O3
Molecular Weight102.09 g/mol
Exact Mass102.03
IUPAC Namebut-3-ynoic acid;hydrate
SMILESC#CCC(=O)O.O
InChIInChI=1S/C4H4O2.H2O/c1-2-3-4(5)6;/h1H,3H2,(H,5,6);1H2
InChIKeyXHHRDPXCPVXFKH-UHFFFAOYSA-N
XLogP-0.73
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.09
LogP ≤ 5-0.73
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

acetic acid;but-3-ynoic acid
CID 175701054
2-(azanylidyne(113C)methyl)acetic acid
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nona-1,8-diyne-4,6-dione
CID 88862196
2-(prop-2-ynylamino)acetic acid
CID 88693817
2-(prop-2-ynylamino)acetic acid;hydrochloride
CID 88630833
3-(1-aminoethylidene)hex-5-yn-2-one
CID 75089079
2-cyanoacetic acid;2,2,2-trifluoroacetic acid
CID 162321479
heptadec-16-ynoic acid
CID 5312626
butanedioic acid;oxalonitrile
CID 175322559
2-(ethynylamino)acetic acid
CID 91216343
4-hydroxyhept-6-ynoic acid
CID 55299360
6,6-dideuteriooct-7-ynoic acid
CID 168934307

Frequently Asked Questions

What is the IUPAC name of but-3-ynoic acid;hydrate?
The IUPAC name of but-3-ynoic acid;hydrate (CID 141468447) is but-3-ynoic acid;hydrate.
What is the SMILES notation for but-3-ynoic acid;hydrate?
The canonical SMILES for but-3-ynoic acid;hydrate is C#CCC(=O)O.O.
What is the InChIKey of but-3-ynoic acid;hydrate?
The InChIKey is XHHRDPXCPVXFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O2.H2O/c1-2-3-4(5)6;/h1H,3H2,(H,5,6);1H2.
What are the key properties of but-3-ynoic acid;hydrate?
but-3-ynoic acid;hydrate has a molecular weight of 102.09 g/mol, XLogP of -0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynoic acid;hydrate is sourced from PubChem (CID 141468447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).