cycloprop-2-ene-1,1,2-tricarboxylic acid

C6H4O6 — CID 155748104

IUPACcycloprop-2-ene-1,1,2-tricarboxylic acid
SMILESO=C(O)C1=CC1(C(=O)O)C(=O)O
InChIInChI=1S/C6H4O6/c7-3(8)2-1-6(2,4(9)10)5(11)12/h1H,(H,7,8)(H,9,10)(H,11,12)
InChIKeyBOYPCDZNVGHJKC-UHFFFAOYSA-N
MW172.09 g/mol
LogP-0.83
Rot. Bonds3

About cycloprop-2-ene-1,1,2-tricarboxylic acid

cycloprop-2-ene-1,1,2-tricarboxylic acid (PubChem CID 155748104) has the molecular formula C6H4O6 and a molecular weight of 172.09 g/mol. Its IUPAC name is cycloprop-2-ene-1,1,2-tricarboxylic acid.

Molecular Properties

Compound Namecycloprop-2-ene-1,1,2-tricarboxylic acid
PubChem CID155748104
Molecular FormulaC6H4O6
Molecular Weight172.09 g/mol
Exact Mass172.00
IUPAC Namecycloprop-2-ene-1,1,2-tricarboxylic acid
SMILESO=C(O)C1=CC1(C(=O)O)C(=O)O
InChIInChI=1S/C6H4O6/c7-3(8)2-1-6(2,4(9)10)5(11)12/h1H,(H,7,8)(H,9,10)(H,11,12)
InChIKeyBOYPCDZNVGHJKC-UHFFFAOYSA-N
XLogP-0.83
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.09
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclohexa-2,4-diene-1,1,2-tricarboxylic acid
CID 154263741
1-hydroxy-4-methylbicyclo[2.2.2]oct-2-ene-2-carboxylic acid
CID 10773768
CID 58331160
CID 58331160
7-oxabicyclo[2.2.1]hepta-2,4-diene-1,2-dicarboxylic acid
CID 121378641
californium;carbonic acid
CID 174981084
6-hydroxy-5-methyl-1-prop-1-enoxybicyclo[2.2.1]hept-2-ene-2-carboxylic acid
CID 151959337
cycloocta-1,5-diene-1,2,5,6-tetracarboxylic acid
CID 54208574
terephthalic acid
CID 160582437
2-methylcyclohexa-1,4-diene-1-carboxylic acid
CID 55298937
1,4-diethyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dicarboxylic acid
CID 67387986
3,4,6-trimethoxy-3,4,6-trimethylcyclohexene-1-carboxylic acid
CID 155675226
(2S,5S)-2,3,5-trimethyl-2H-furan-5-carboxylic acid
CID 131113894

Frequently Asked Questions

What is the IUPAC name of cycloprop-2-ene-1,1,2-tricarboxylic acid?
The IUPAC name of cycloprop-2-ene-1,1,2-tricarboxylic acid (CID 155748104) is cycloprop-2-ene-1,1,2-tricarboxylic acid.
What is the SMILES notation for cycloprop-2-ene-1,1,2-tricarboxylic acid?
The canonical SMILES for cycloprop-2-ene-1,1,2-tricarboxylic acid is O=C(O)C1=CC1(C(=O)O)C(=O)O.
What is the InChIKey of cycloprop-2-ene-1,1,2-tricarboxylic acid?
The InChIKey is BOYPCDZNVGHJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O6/c7-3(8)2-1-6(2,4(9)10)5(11)12/h1H,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of cycloprop-2-ene-1,1,2-tricarboxylic acid?
cycloprop-2-ene-1,1,2-tricarboxylic acid has a molecular weight of 172.09 g/mol, XLogP of -0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cycloprop-2-ene-1,1,2-tricarboxylic acid is sourced from PubChem (CID 155748104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).