acetic acid;but-3-ynoic acid

C6H8O4 — CID 175701054

IUPACacetic acid;but-3-ynoic acid
SMILESC#CCC(=O)O.CC(=O)O
InChIInChI=1S/C4H4O2.C2H4O2/c1-2-3-4(5)6;1-2(3)4/h1H,3H2,(H,5,6);1H3,(H,3,4)
InChIKeyCSNBCUJXWPGHKN-UHFFFAOYSA-N
MW144.13 g/mol
LogP0.19
Rot. Bonds1

About acetic acid;but-3-ynoic acid

acetic acid;but-3-ynoic acid (PubChem CID 175701054) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is acetic acid;but-3-ynoic acid.

Molecular Properties

Compound Nameacetic acid;but-3-ynoic acid
PubChem CID175701054
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Nameacetic acid;but-3-ynoic acid
SMILESC#CCC(=O)O.CC(=O)O
InChIInChI=1S/C4H4O2.C2H4O2/c1-2-3-4(5)6;1-2(3)4/h1H,3H2,(H,5,6);1H3,(H,3,4)
InChIKeyCSNBCUJXWPGHKN-UHFFFAOYSA-N
XLogP0.19
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

but-3-ynoic acid;hydrate
CID 141468447
acetic acid
CID 158444727
3-methylidenehex-5-yn-2-one
CID 10486810
acetic acid;hept-6-yn-1-ol
CID 71329694
2-(prop-2-ynylamino)acetic acid
CID 88693817
acetyl but-3-ynoate
CID 87155884
acetic acid;but-3-yn-2-ol
CID 71353885
acetic acid;cobalt;propanoic acid
CID 173406712
acetic acid;2-chloroacetic acid
CID 87108271
acetic acid;ethane
CID 173070051
acetic acid;cobalt
CID 54602348
Tin(II)acetate
CID 87063833

Frequently Asked Questions

What is the IUPAC name of acetic acid;but-3-ynoic acid?
The IUPAC name of acetic acid;but-3-ynoic acid (CID 175701054) is acetic acid;but-3-ynoic acid.
What is the SMILES notation for acetic acid;but-3-ynoic acid?
The canonical SMILES for acetic acid;but-3-ynoic acid is C#CCC(=O)O.CC(=O)O.
What is the InChIKey of acetic acid;but-3-ynoic acid?
The InChIKey is CSNBCUJXWPGHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O2.C2H4O2/c1-2-3-4(5)6;1-2(3)4/h1H,3H2,(H,5,6);1H3,(H,3,4).
What are the key properties of acetic acid;but-3-ynoic acid?
acetic acid;but-3-ynoic acid has a molecular weight of 144.13 g/mol, XLogP of 0.19, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;but-3-ynoic acid is sourced from PubChem (CID 175701054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).