but-3-ene-1,1,1-tricarboxylic acid

C7H8O6 — CID 59237686

IUPACbut-3-ene-1,1,1-tricarboxylic acid
SMILESC=CCC(C(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C7H8O6/c1-2-3-7(4(8)9,5(10)11)6(12)13/h2H,1,3H2,(H,8,9)(H,10,11)(H,12,13)
InChIKeyRLWDEGPUUMFQMQ-UHFFFAOYSA-N
MW188.13 g/mol
LogP-0.20
Rot. Bonds5

About but-3-ene-1,1,1-tricarboxylic acid

but-3-ene-1,1,1-tricarboxylic acid (PubChem CID 59237686) has the molecular formula C7H8O6 and a molecular weight of 188.13 g/mol. Its IUPAC name is but-3-ene-1,1,1-tricarboxylic acid.

Molecular Properties

Compound Namebut-3-ene-1,1,1-tricarboxylic acid
PubChem CID59237686
Molecular FormulaC7H8O6
Molecular Weight188.13 g/mol
Exact Mass188.03
IUPAC Namebut-3-ene-1,1,1-tricarboxylic acid
SMILESC=CCC(C(=O)O)(C(=O)O)C(=O)O
InChIInChI=1S/C7H8O6/c1-2-3-7(4(8)9,5(10)11)6(12)13/h2H,1,3H2,(H,8,9)(H,10,11)(H,12,13)
InChIKeyRLWDEGPUUMFQMQ-UHFFFAOYSA-N
XLogP-0.20
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.13
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-ene-1,1,1-tricarboxylic acid?
The IUPAC name of but-3-ene-1,1,1-tricarboxylic acid (CID 59237686) is but-3-ene-1,1,1-tricarboxylic acid.
What is the SMILES notation for but-3-ene-1,1,1-tricarboxylic acid?
The canonical SMILES for but-3-ene-1,1,1-tricarboxylic acid is C=CCC(C(=O)O)(C(=O)O)C(=O)O.
What is the InChIKey of but-3-ene-1,1,1-tricarboxylic acid?
The InChIKey is RLWDEGPUUMFQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O6/c1-2-3-7(4(8)9,5(10)11)6(12)13/h2H,1,3H2,(H,8,9)(H,10,11)(H,12,13).
What are the key properties of but-3-ene-1,1,1-tricarboxylic acid?
but-3-ene-1,1,1-tricarboxylic acid has a molecular weight of 188.13 g/mol, XLogP of -0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ene-1,1,1-tricarboxylic acid is sourced from PubChem (CID 59237686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).