(E)-2,3-dimethylbut-2-enedioic acid

C6H8O4 — CID 5371506

IUPAC(E)-2,3-dimethylbut-2-enedioic acid
SMILESC/C(C(=O)O)=C(/C)C(=O)O
InChIInChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/b4-3+
InChIKeyCGBYBGVMDAPUIH-ONEGZZNKSA-N
MW144.13 g/mol
LogP0.49
Rot. Bonds2

About (E)-2,3-dimethylbut-2-enedioic acid

(E)-2,3-dimethylbut-2-enedioic acid (PubChem CID 5371506) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is (E)-2,3-dimethylbut-2-enedioic acid.

Molecular Properties

Compound Name(E)-2,3-dimethylbut-2-enedioic acid
PubChem CID5371506
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name(E)-2,3-dimethylbut-2-enedioic acid
SMILESC/C(C(=O)O)=C(/C)C(=O)O
InChIInChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/b4-3+
InChIKeyCGBYBGVMDAPUIH-ONEGZZNKSA-N
XLogP0.49
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2,3-dimethylbut-2-enedioic acid?
The IUPAC name of (E)-2,3-dimethylbut-2-enedioic acid (CID 5371506) is (E)-2,3-dimethylbut-2-enedioic acid.
What is the SMILES notation for (E)-2,3-dimethylbut-2-enedioic acid?
The canonical SMILES for (E)-2,3-dimethylbut-2-enedioic acid is C/C(C(=O)O)=C(/C)C(=O)O.
What is the InChIKey of (E)-2,3-dimethylbut-2-enedioic acid?
The InChIKey is CGBYBGVMDAPUIH-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H8O4/c1-3(5(7)8)4(2)6(9)10/h1-2H3,(H,7,8)(H,9,10)/b4-3+.
What are the key properties of (E)-2,3-dimethylbut-2-enedioic acid?
(E)-2,3-dimethylbut-2-enedioic acid has a molecular weight of 144.13 g/mol, XLogP of 0.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-dimethylbut-2-enedioic acid is sourced from PubChem (CID 5371506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).