(3E)-2-methyl-3-[(E)-3-sulfobut-2-enylidene]butanedioic acid

C9H12O7S — CID 130460471

IUPAC(3E)-2-methyl-3-[(E)-3-sulfobut-2-enylidene]butanedioic acid
SMILESC/C(=C\C=C(\C(=O)O)C(C)C(=O)O)S(=O)(=O)O
InChIInChI=1S/C9H12O7S/c1-5(17(14,15)16)3-4-7(9(12)13)6(2)8(10)11/h3-4,6H,1-2H3,(H,10,11)(H,12,13)(H,14,15,16)/b5-3+,7-4+
InChIKeyFUDUMJQFXQBDCE-HJIKTHEYSA-N
MW264.25 g/mol
LogP0.51
Rot. Bonds5

About (3E)-2-methyl-3-[(E)-3-sulfobut-2-enylidene]butanedioic acid

(3E)-2-methyl-3-[(E)-3-sulfobut-2-enylidene]butanedioic acid (PubChem CID 130460471) has the molecular formula C9H12O7S and a molecular weight of 264.25 g/mol. Its IUPAC name is (3E)-2-methyl-3-[(E)-3-sulfobut-2-enylidene]butanedioic acid.

Molecular Properties

Compound Name(3E)-2-methyl-3-[(E)-3-sulfobut-2-enylidene]butanedioic acid
PubChem CID130460471
Molecular FormulaC9H12O7S
Molecular Weight264.25 g/mol
Exact Mass264.03
IUPAC Name(3E)-2-methyl-3-[(E)-3-sulfobut-2-enylidene]butanedioic acid
SMILESC/C(=C\C=C(\C(=O)O)C(C)C(=O)O)S(=O)(=O)O
InChIInChI=1S/C9H12O7S/c1-5(17(14,15)16)3-4-7(9(12)13)6(2)8(10)11/h3-4,6H,1-2H3,(H,10,11)(H,12,13)(H,14,15,16)/b5-3+,7-4+
InChIKeyFUDUMJQFXQBDCE-HJIKTHEYSA-N
XLogP0.51
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (3E)-2-methyl-3-[(E)-3-sulfobut-2-enylidene]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-2-[(Z)-but-2-enylidene]-3-methylbutanedioic acid
CID 139383119
2-ethylidene-3-sulfobutanedioic acid
CID 173449055
2-methylpropanoic acid;sulfuric acid
CID 160710390
(E,2R)-2,3-dimethylpent-3-enoic acid
CID 14452500
barium(2+);2-sulfopropanoic acid
CID 54607271
(2Z)-penta-2,4-diene-2-sulfonic acid
CID 18761983
(2Z,4Z)-2,5-di(butan-2-yl)hexa-2,4-dienedioic acid
CID 87065606
magnesium;hydride;2-sulfopropanoic acid
CID 174753911
hexa-2,4-diene-2-sulfonic acid
CID 91299150
copper;2-hydroxypropanoic acid;sulfuric acid
CID 10220619
(2S)-2-aminopropanoic acid;sulfuric acid
CID 56932726
acetic acid;sulfuric acid
CID 172861121

Frequently Asked Questions

What is the IUPAC name of (3E)-2-methyl-3-[(E)-3-sulfobut-2-enylidene]butanedioic acid?
The IUPAC name of (3E)-2-methyl-3-[(E)-3-sulfobut-2-enylidene]butanedioic acid (CID 130460471) is (3E)-2-methyl-3-[(E)-3-sulfobut-2-enylidene]butanedioic acid.
What is the SMILES notation for (3E)-2-methyl-3-[(E)-3-sulfobut-2-enylidene]butanedioic acid?
The canonical SMILES for (3E)-2-methyl-3-[(E)-3-sulfobut-2-enylidene]butanedioic acid is C/C(=C\C=C(\C(=O)O)C(C)C(=O)O)S(=O)(=O)O.
What is the InChIKey of (3E)-2-methyl-3-[(E)-3-sulfobut-2-enylidene]butanedioic acid?
The InChIKey is FUDUMJQFXQBDCE-HJIKTHEYSA-N. The full InChI is InChI=1S/C9H12O7S/c1-5(17(14,15)16)3-4-7(9(12)13)6(2)8(10)11/h3-4,6H,1-2H3,(H,10,11)(H,12,13)(H,14,15,16)/b5-3+,7-4+.
What are the key properties of (3E)-2-methyl-3-[(E)-3-sulfobut-2-enylidene]butanedioic acid?
(3E)-2-methyl-3-[(E)-3-sulfobut-2-enylidene]butanedioic acid has a molecular weight of 264.25 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-methyl-3-[(E)-3-sulfobut-2-enylidene]butanedioic acid is sourced from PubChem (CID 130460471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).