but-2-enedioic acid;propane-1,2-diol

C7H12O6 — CID 71366935

IUPACbut-2-enedioic acid;propane-1,2-diol
SMILESCC(O)CO.O=C(O)C=CC(=O)O
InChIInChI=1S/C4H4O4.C3H8O2/c5-3(6)1-2-4(7)8;1-3(5)2-4/h1-2H,(H,5,6)(H,7,8);3-5H,2H2,1H3
InChIKeyBTNYBNHUZOZYTA-UHFFFAOYSA-N
MW192.17 g/mol
LogP-0.93
Rot. Bonds3

About but-2-enedioic acid;propane-1,2-diol

but-2-enedioic acid;propane-1,2-diol (PubChem CID 71366935) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is but-2-enedioic acid;propane-1,2-diol.

Molecular Properties

Compound Namebut-2-enedioic acid;propane-1,2-diol
PubChem CID71366935
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Namebut-2-enedioic acid;propane-1,2-diol
SMILESCC(O)CO.O=C(O)C=CC(=O)O
InChIInChI=1S/C4H4O4.C3H8O2/c5-3(6)1-2-4(7)8;1-3(5)2-4/h1-2H,(H,5,6)(H,7,8);3-5H,2H2,1H3
InChIKeyBTNYBNHUZOZYTA-UHFFFAOYSA-N
XLogP-0.93
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze but-2-enedioic acid;propane-1,2-diol 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

bis(4-amino-4-oxobut-2-enoic acid);propane-1,2-diol
CID 173054168
bis(but-2-enedioic acid);2-methylpropane-1,3-diol
CID 173234251
(Z)-but-2-enedioic acid;2-hydroxyethyl(trimethyl)azanium;propane-1,2-diol;chloride
CID 175602102
carbonic acid;(2S)-propane-1,2-diol
CID 70700046
(2E,4E)-hexa-2,4-dienoic acid;propane-1,2-diol
CID 158193254
pentakis((2S,3R)-butane-1,2,3,4-tetrol);bis((Z)-but-2-enedioic acid)
CID 157481940
(E)-but-2-enedioic acid;methyl 2-methylprop-2-enoate;propane-1,2-diol
CID 6450049
but-2-enedioic acid;methyl 2-methylprop-2-enoate;propane-1,2-diol
CID 3082804
(Z)-but-2-enedioic acid;2-hydroxypropanoic acid
CID 87151083
2-hydroxypropanoic acid;propane-1,2-diol
CID 87142668
carbonic acid;ethane-1,2-diol;propane-1,2-diol
CID 175558536
bis((Z)-but-2-enedioic acid);2-hydroxypropanoic acid
CID 172820992

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;propane-1,2-diol?
The IUPAC name of but-2-enedioic acid;propane-1,2-diol (CID 71366935) is but-2-enedioic acid;propane-1,2-diol.
What is the SMILES notation for but-2-enedioic acid;propane-1,2-diol?
The canonical SMILES for but-2-enedioic acid;propane-1,2-diol is CC(O)CO.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;propane-1,2-diol?
The InChIKey is BTNYBNHUZOZYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O4.C3H8O2/c5-3(6)1-2-4(7)8;1-3(5)2-4/h1-2H,(H,5,6)(H,7,8);3-5H,2H2,1H3.
What are the key properties of but-2-enedioic acid;propane-1,2-diol?
but-2-enedioic acid;propane-1,2-diol has a molecular weight of 192.17 g/mol, XLogP of -0.93, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;propane-1,2-diol is sourced from PubChem (CID 71366935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).