2-methylbut-2-enoic acid;propane-1,2,2-triol

C8H16O5 — CID 174678464

IUPAC2-methylbut-2-enoic acid;propane-1,2,2-triol
SMILESCC(O)(O)CO.CC=C(C)C(=O)O
InChIInChI=1S/C5H8O2.C3H8O3/c1-3-4(2)5(6)7;1-3(5,6)2-4/h3H,1-2H3,(H,6,7);4-6H,2H2,1H3
InChIKeyKCYAACWJFGPJFN-UHFFFAOYSA-N
MW192.21 g/mol
LogP-0.28
Rot. Bonds2

About 2-methylbut-2-enoic acid;propane-1,2,2-triol

2-methylbut-2-enoic acid;propane-1,2,2-triol (PubChem CID 174678464) has the molecular formula C8H16O5 and a molecular weight of 192.21 g/mol. Its IUPAC name is 2-methylbut-2-enoic acid;propane-1,2,2-triol.

Molecular Properties

Compound Name2-methylbut-2-enoic acid;propane-1,2,2-triol
PubChem CID174678464
Molecular FormulaC8H16O5
Molecular Weight192.21 g/mol
Exact Mass192.10
IUPAC Name2-methylbut-2-enoic acid;propane-1,2,2-triol
SMILESCC(O)(O)CO.CC=C(C)C(=O)O
InChIInChI=1S/C5H8O2.C3H8O3/c1-3-4(2)5(6)7;1-3(5,6)2-4/h3H,1-2H3,(H,6,7);4-6H,2H2,1H3
InChIKeyKCYAACWJFGPJFN-UHFFFAOYSA-N
XLogP-0.28
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-methylbut-2-enoic acid;propane-1,2,2-triol 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 2-methylbut-2-enoic acid;propane-1,2,2-triol?
The IUPAC name of 2-methylbut-2-enoic acid;propane-1,2,2-triol (CID 174678464) is 2-methylbut-2-enoic acid;propane-1,2,2-triol.
What is the SMILES notation for 2-methylbut-2-enoic acid;propane-1,2,2-triol?
The canonical SMILES for 2-methylbut-2-enoic acid;propane-1,2,2-triol is CC(O)(O)CO.CC=C(C)C(=O)O.
What is the InChIKey of 2-methylbut-2-enoic acid;propane-1,2,2-triol?
The InChIKey is KCYAACWJFGPJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C3H8O3/c1-3-4(2)5(6)7;1-3(5,6)2-4/h3H,1-2H3,(H,6,7);4-6H,2H2,1H3.
What are the key properties of 2-methylbut-2-enoic acid;propane-1,2,2-triol?
2-methylbut-2-enoic acid;propane-1,2,2-triol has a molecular weight of 192.21 g/mol, XLogP of -0.28, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-2-enoic acid;propane-1,2,2-triol is sourced from PubChem (CID 174678464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).