(2S)-but-3-ene-1,2,3-tricarboxylic acid

C7H8O6 — CID 712351

IUPAC(2S)-but-3-ene-1,2,3-tricarboxylic acid
SMILESC=C(C(=O)O)[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h4H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/t4-/m0/s1
InChIKeyWOZHZOLFFPSEAM-BYPYZUCNSA-N
MW188.13 g/mol
LogP-0.20
Rot. Bonds5

About (2S)-but-3-ene-1,2,3-tricarboxylic acid

(2S)-but-3-ene-1,2,3-tricarboxylic acid (PubChem CID 712351) has the molecular formula C7H8O6 and a molecular weight of 188.13 g/mol. Its IUPAC name is (2S)-but-3-ene-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(2S)-but-3-ene-1,2,3-tricarboxylic acid
PubChem CID712351
Molecular FormulaC7H8O6
Molecular Weight188.13 g/mol
Exact Mass188.03
IUPAC Name(2S)-but-3-ene-1,2,3-tricarboxylic acid
SMILESC=C(C(=O)O)[C@H](CC(=O)O)C(=O)O
InChIInChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h4H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/t4-/m0/s1
InChIKeyWOZHZOLFFPSEAM-BYPYZUCNSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Methyleneglutaric acid
CID 95155
3-Butene-1,2,3-tricarboxylic acid
CID 592363
(+/-)-Ethylitaconic acid
CID 13986103
2,3-Methyleneglutaric acid
CID 123510533
1,2,3,4-Butenetetracarboxylicacid
CID 87247031
2-Methylidene-3-(2,2,2-trifluoroethyl)butanedioic acid
CID 23311507
2-Ethyl-3-fluorooxycarbonylbut-3-enoic acid
CID 88461041
2-(Fluoromethylidene)-3-prop-2-enylbutanedioic acid
CID 118512095
2-(1-Fluoroprop-2-enyl)-3-methylidenebutanedioic acid
CID 118512097
3-(Carboxymethyl)-2-methylidenepentanedioic acid
CID 20849636
2-Ethyl-3-methylidenebutanedioic acid
CID 92977877
2-Methylidene-3-propan-2-ylbutanedioic acid
CID 11286731

Frequently Asked Questions

What is the IUPAC name of (2S)-but-3-ene-1,2,3-tricarboxylic acid?
The IUPAC name of (2S)-but-3-ene-1,2,3-tricarboxylic acid (CID 712351) is (2S)-but-3-ene-1,2,3-tricarboxylic acid.
What is the SMILES notation for (2S)-but-3-ene-1,2,3-tricarboxylic acid?
The canonical SMILES for (2S)-but-3-ene-1,2,3-tricarboxylic acid is C=C(C(=O)O)[C@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-but-3-ene-1,2,3-tricarboxylic acid?
The InChIKey is WOZHZOLFFPSEAM-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H8O6/c1-3(6(10)11)4(7(12)13)2-5(8)9/h4H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/t4-/m0/s1.
What are the key properties of (2S)-but-3-ene-1,2,3-tricarboxylic acid?
(2S)-but-3-ene-1,2,3-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 (2S)-but-3-ene-1,2,3-tricarboxylic acid is sourced from PubChem (CID 712351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).