3-methylbut-2-enoic acid;propane-1,2,3-triol

C8H16O5 — CID 161237614

IUPAC3-methylbut-2-enoic acid;propane-1,2,3-triol
SMILESCC(C)=CC(=O)O.OCC(O)CO
InChIInChI=1S/C5H8O2.C3H8O3/c1-4(2)3-5(6)7;4-1-3(6)2-5/h3H,1-2H3,(H,6,7);3-6H,1-2H2
InChIKeyUZOUSCNWZQRQNP-UHFFFAOYSA-N
MW192.21 g/mol
LogP-0.63
Rot. Bonds3

About 3-methylbut-2-enoic acid;propane-1,2,3-triol

3-methylbut-2-enoic acid;propane-1,2,3-triol (PubChem CID 161237614) has the molecular formula C8H16O5 and a molecular weight of 192.21 g/mol. Its IUPAC name is 3-methylbut-2-enoic acid;propane-1,2,3-triol.

Molecular Properties

Compound Name3-methylbut-2-enoic acid;propane-1,2,3-triol
PubChem CID161237614
Molecular FormulaC8H16O5
Molecular Weight192.21 g/mol
Exact Mass192.10
IUPAC Name3-methylbut-2-enoic acid;propane-1,2,3-triol
SMILESCC(C)=CC(=O)O.OCC(O)CO
InChIInChI=1S/C5H8O2.C3H8O3/c1-4(2)3-5(6)7;4-1-3(6)2-5/h3H,1-2H3,(H,6,7);3-6H,1-2H2
InChIKeyUZOUSCNWZQRQNP-UHFFFAOYSA-N
XLogP-0.63
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methylbut-2-enoic acid;propane-1,2,3-triol 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

acetic acid;propane-1,2,3-triol;propan-2-one
CID 158983887
3-methylbut-2-enoic acid;propan-2-one
CID 174970520
azane;3-methylbut-2-enoic acid
CID 21422194
butane-1,3-diol;3-methylbut-2-enoic acid
CID 157144589
acetic acid;ethane-1,2-diol;propane-1,2,3-triol
CID 174966848
bis(2-oxopropanoic acid);bis(propane-1,2,3-triol)
CID 175927088
calcium;hydride;3-methylbut-2-enoic acid
CID 175564859
ethene;3-methylbut-2-enoic acid
CID 157400085
dihydroxy(oxo)phosphanium;3-methylbut-2-enoic acid
CID 175383399
potassium;propane-1,2,3-triol;acetate
CID 23700856
dipotassium;2-hydroxy-2-oxoacetate;propane-1,2,3-triol;acetate
CID 174642069
2,2-diacetyl-3-oxobutanoic acid;propane-1,2,3-triol
CID 158102004

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enoic acid;propane-1,2,3-triol?
The IUPAC name of 3-methylbut-2-enoic acid;propane-1,2,3-triol (CID 161237614) is 3-methylbut-2-enoic acid;propane-1,2,3-triol.
What is the SMILES notation for 3-methylbut-2-enoic acid;propane-1,2,3-triol?
The canonical SMILES for 3-methylbut-2-enoic acid;propane-1,2,3-triol is CC(C)=CC(=O)O.OCC(O)CO.
What is the InChIKey of 3-methylbut-2-enoic acid;propane-1,2,3-triol?
The InChIKey is UZOUSCNWZQRQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C3H8O3/c1-4(2)3-5(6)7;4-1-3(6)2-5/h3H,1-2H3,(H,6,7);3-6H,1-2H2.
What are the key properties of 3-methylbut-2-enoic acid;propane-1,2,3-triol?
3-methylbut-2-enoic acid;propane-1,2,3-triol has a molecular weight of 192.21 g/mol, XLogP of -0.63, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enoic acid;propane-1,2,3-triol is sourced from PubChem (CID 161237614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).