but-2-ene-1,2,4-tricarboxylic acid

C7H8O6 — CID 57041970

IUPACbut-2-ene-1,2,4-tricarboxylic acid
SMILESO=C(O)CC=C(CC(=O)O)C(=O)O
InChIInChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1H,2-3H2,(H,8,9)(H,10,11)(H,12,13)
InChIKeyPQFOLJLIMNNJQY-UHFFFAOYSA-N
MW188.13 g/mol
LogP-0.05
Rot. Bonds5

About but-2-ene-1,2,4-tricarboxylic acid

but-2-ene-1,2,4-tricarboxylic acid (PubChem CID 57041970) has the molecular formula C7H8O6 and a molecular weight of 188.13 g/mol. Its IUPAC name is but-2-ene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Namebut-2-ene-1,2,4-tricarboxylic acid
PubChem CID57041970
Molecular FormulaC7H8O6
Molecular Weight188.13 g/mol
Exact Mass188.03
IUPAC Namebut-2-ene-1,2,4-tricarboxylic acid
SMILESO=C(O)CC=C(CC(=O)O)C(=O)O
InChIInChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1H,2-3H2,(H,8,9)(H,10,11)(H,12,13)
InChIKeyPQFOLJLIMNNJQY-UHFFFAOYSA-N
XLogP-0.05
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 ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(3,3-dihydroxypropylidene)butanedioic acid
CID 54200754
2-(3,3,3-trifluoropropylidene)butanedioic acid
CID 54284586
(2Z)-2-[3-(diaminomethylideneamino)propylidene]butanedioic acid
CID 25110755
(2Z)-2-(fluoromethylidene)butanedioic acid
CID 155605654
2-octadecylidenebutanedioic acid
CID 141239026
2-octylpent-2-enedioic acid
CID 78151404
2-(formyloxymethylidene)butanedioic acid
CID 58283072
(Z)-4-oxobut-2-ene-1,2,4-tricarboxylic acid
CID 5280779
pent-2-enedioic acid;prop-1-ene-1,2,3-tricarboxylic acid
CID 175202783
(2Z)-2-(2,2-dimethylpropylidene)butanedioic acid
CID 89292374
(2E)-2-(2,2-dimethylpropylidene)butanedioic acid
CID 5362877
(2Z)-2-[2-(hydroxyamino)-2-oxoethylidene]butanedioic acid
CID 163903254

Frequently Asked Questions

What is the IUPAC name of but-2-ene-1,2,4-tricarboxylic acid?
The IUPAC name of but-2-ene-1,2,4-tricarboxylic acid (CID 57041970) is but-2-ene-1,2,4-tricarboxylic acid.
What is the SMILES notation for but-2-ene-1,2,4-tricarboxylic acid?
The canonical SMILES for but-2-ene-1,2,4-tricarboxylic acid is O=C(O)CC=C(CC(=O)O)C(=O)O.
What is the InChIKey of but-2-ene-1,2,4-tricarboxylic acid?
The InChIKey is PQFOLJLIMNNJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O6/c8-5(9)2-1-4(7(12)13)3-6(10)11/h1H,2-3H2,(H,8,9)(H,10,11)(H,12,13).
What are the key properties of but-2-ene-1,2,4-tricarboxylic acid?
but-2-ene-1,2,4-tricarboxylic acid has a molecular weight of 188.13 g/mol, XLogP of -0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 57041970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).