prop-2-yne-1,1,3-tricarboxylic acid

C6H4O6 — CID 19913916

IUPACprop-2-yne-1,1,3-tricarboxylic acid
SMILESO=C(O)C#CC(C(=O)O)C(=O)O
InChIInChI=1S/C6H4O6/c7-4(8)2-1-3(5(9)10)6(11)12/h3H,(H,7,8)(H,9,10)(H,11,12)
InChIKeyZTYOXWSVQWGTST-UHFFFAOYSA-N
MW172.09 g/mol
LogP-1.14
Rot. Bonds2

About prop-2-yne-1,1,3-tricarboxylic acid

prop-2-yne-1,1,3-tricarboxylic acid (PubChem CID 19913916) has the molecular formula C6H4O6 and a molecular weight of 172.09 g/mol. Its IUPAC name is prop-2-yne-1,1,3-tricarboxylic acid.

Molecular Properties

Compound Nameprop-2-yne-1,1,3-tricarboxylic acid
PubChem CID19913916
Molecular FormulaC6H4O6
Molecular Weight172.09 g/mol
Exact Mass172.00
IUPAC Nameprop-2-yne-1,1,3-tricarboxylic acid
SMILESO=C(O)C#CC(C(=O)O)C(=O)O
InChIInChI=1S/C6H4O6/c7-4(8)2-1-3(5(9)10)6(11)12/h3H,(H,7,8)(H,9,10)(H,11,12)
InChIKeyZTYOXWSVQWGTST-UHFFFAOYSA-N
XLogP-1.14
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.09
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enedioic acid;but-2-ynedioic acid;2-prop-1-ynylpropanedioic acid
CID 159701599
potassium but-2-ynedioic acid
CID 18763942
(4S)-4-acetamidopent-2-ynedioic acid
CID 138699455
magnesium;but-2-ynedioic acid;hydride
CID 173356014
4-hydroxy-4-phenylbut-2-ynoic acid
CID 71381701
3-chloroprop-2-ynoic acid
CID 20515258
(4R)-4-hydroxyheptadec-2-ynoic acid
CID 129385754
4-oxopent-2-ynoic acid
CID 57311770
2,5-dioxohex-3-ynedioic acid
CID 87430904
3-methoxyprop-2-ynoic acid
CID 54098412
3-ethylsulfanylprop-2-ynoic acid
CID 55299208
(2S)-2-aminopropanoic acid
CID 5950

Frequently Asked Questions

What is the IUPAC name of prop-2-yne-1,1,3-tricarboxylic acid?
The IUPAC name of prop-2-yne-1,1,3-tricarboxylic acid (CID 19913916) is prop-2-yne-1,1,3-tricarboxylic acid.
What is the SMILES notation for prop-2-yne-1,1,3-tricarboxylic acid?
The canonical SMILES for prop-2-yne-1,1,3-tricarboxylic acid is O=C(O)C#CC(C(=O)O)C(=O)O.
What is the InChIKey of prop-2-yne-1,1,3-tricarboxylic acid?
The InChIKey is ZTYOXWSVQWGTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O6/c7-4(8)2-1-3(5(9)10)6(11)12/h3H,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of prop-2-yne-1,1,3-tricarboxylic acid?
prop-2-yne-1,1,3-tricarboxylic acid has a molecular weight of 172.09 g/mol, XLogP of -1.14, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-yne-1,1,3-tricarboxylic acid is sourced from PubChem (CID 19913916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).