2,3-dimethylbut-2-enedioic acid

C6H8O4 — CID 10262

IUPAC2,3-dimethylbut-2-enedioic acid
SMILESCC(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)
InChIKeyCGBYBGVMDAPUIH-UHFFFAOYSA-N
MW144.13 g/mol
LogP0.49
Rot. Bonds2

About 2,3-dimethylbut-2-enedioic acid

2,3-dimethylbut-2-enedioic acid (PubChem CID 10262) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is 2,3-dimethylbut-2-enedioic acid.

Molecular Properties

Compound Name2,3-dimethylbut-2-enedioic acid
PubChem CID10262
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name2,3-dimethylbut-2-enedioic acid
SMILESCC(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)
InChIKeyCGBYBGVMDAPUIH-UHFFFAOYSA-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 2,3-dimethylbut-2-enedioic acid?
The IUPAC name of 2,3-dimethylbut-2-enedioic acid (CID 10262) is 2,3-dimethylbut-2-enedioic acid.
What is the SMILES notation for 2,3-dimethylbut-2-enedioic acid?
The canonical SMILES for 2,3-dimethylbut-2-enedioic acid is CC(C(=O)O)=C(C)C(=O)O.
What is the InChIKey of 2,3-dimethylbut-2-enedioic acid?
The InChIKey is CGBYBGVMDAPUIH-UHFFFAOYSA-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).
What are the key properties of 2,3-dimethylbut-2-enedioic acid?
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 2,3-dimethylbut-2-enedioic acid is sourced from PubChem (CID 10262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).