but-2-enedioic acid;2-(1-hydroxypropyl)but-2-enedioic acid

C11H14O9 — CID 173413162

IUPACbut-2-enedioic acid;2-(1-hydroxypropyl)but-2-enedioic acid
SMILESCCC(O)C(=CC(=O)O)C(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C7H10O5.C4H4O4/c1-2-5(8)4(7(11)12)3-6(9)10;5-3(6)1-2-4(7)8/h3,5,8H,2H2,1H3,(H,9,10)(H,11,12);1-2H,(H,5,6)(H,7,8)
InChIKeyFFYNSWGAJSHNPQ-UHFFFAOYSA-N
MW290.22 g/mol
LogP-0.44
Rot. Bonds6

About but-2-enedioic acid;2-(1-hydroxypropyl)but-2-enedioic acid

but-2-enedioic acid;2-(1-hydroxypropyl)but-2-enedioic acid (PubChem CID 173413162) has the molecular formula C11H14O9 and a molecular weight of 290.22 g/mol. Its IUPAC name is but-2-enedioic acid;2-(1-hydroxypropyl)but-2-enedioic acid.

Molecular Properties

Compound Namebut-2-enedioic acid;2-(1-hydroxypropyl)but-2-enedioic acid
PubChem CID173413162
Molecular FormulaC11H14O9
Molecular Weight290.22 g/mol
Exact Mass290.06
IUPAC Namebut-2-enedioic acid;2-(1-hydroxypropyl)but-2-enedioic acid
SMILESCCC(O)C(=CC(=O)O)C(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C7H10O5.C4H4O4/c1-2-5(8)4(7(11)12)3-6(9)10;5-3(6)1-2-4(7)8/h3,5,8H,2H2,1H3,(H,9,10)(H,11,12);1-2H,(H,5,6)(H,7,8)
InChIKeyFFYNSWGAJSHNPQ-UHFFFAOYSA-N
XLogP-0.44
TPSA169.43 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.22
LogP ≤ 5-0.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze but-2-enedioic acid;2-(1-hydroxypropyl)but-2-enedioic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-(1-hydroxypropyl)but-2-enedioic acid?
The IUPAC name of but-2-enedioic acid;2-(1-hydroxypropyl)but-2-enedioic acid (CID 173413162) is but-2-enedioic acid;2-(1-hydroxypropyl)but-2-enedioic acid.
What is the SMILES notation for but-2-enedioic acid;2-(1-hydroxypropyl)but-2-enedioic acid?
The canonical SMILES for but-2-enedioic acid;2-(1-hydroxypropyl)but-2-enedioic acid is CCC(O)C(=CC(=O)O)C(=O)O.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-(1-hydroxypropyl)but-2-enedioic acid?
The InChIKey is FFYNSWGAJSHNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5.C4H4O4/c1-2-5(8)4(7(11)12)3-6(9)10;5-3(6)1-2-4(7)8/h3,5,8H,2H2,1H3,(H,9,10)(H,11,12);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-(1-hydroxypropyl)but-2-enedioic acid?
but-2-enedioic acid;2-(1-hydroxypropyl)but-2-enedioic acid has a molecular weight of 290.22 g/mol, XLogP of -0.44, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-(1-hydroxypropyl)but-2-enedioic acid is sourced from PubChem (CID 173413162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).