2-methylidenebut-3-enoic acid

C5H6O2 — CID 6712980

IUPAC2-methylidenebut-3-enoic acid
SMILESC=CC(=C)C(=O)O
InChIInChI=1S/C5H6O2/c1-3-4(2)5(6)7/h3H,1-2H2,(H,6,7)
InChIKeyGJIIAJVOYIPUPY-UHFFFAOYSA-N
MW98.10 g/mol
LogP0.81
Rot. Bonds2

About 2-methylidenebut-3-enoic acid

2-methylidenebut-3-enoic acid (PubChem CID 6712980) has the molecular formula C5H6O2 and a molecular weight of 98.10 g/mol. Its IUPAC name is 2-methylidenebut-3-enoic acid.

Molecular Properties

Compound Name2-methylidenebut-3-enoic acid
PubChem CID6712980
Molecular FormulaC5H6O2
Molecular Weight98.10 g/mol
Exact Mass98.04
IUPAC Name2-methylidenebut-3-enoic acid
SMILESC=CC(=C)C(=O)O
InChIInChI=1S/C5H6O2/c1-3-4(2)5(6)7/h3H,1-2H2,(H,6,7)
InChIKeyGJIIAJVOYIPUPY-UHFFFAOYSA-N
XLogP0.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.10
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-methylidenebut-3-enoic 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 2-methylidenebut-3-enoic acid?
The IUPAC name of 2-methylidenebut-3-enoic acid (CID 6712980) is 2-methylidenebut-3-enoic acid.
What is the SMILES notation for 2-methylidenebut-3-enoic acid?
The canonical SMILES for 2-methylidenebut-3-enoic acid is C=CC(=C)C(=O)O.
What is the InChIKey of 2-methylidenebut-3-enoic acid?
The InChIKey is GJIIAJVOYIPUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O2/c1-3-4(2)5(6)7/h3H,1-2H2,(H,6,7).
What are the key properties of 2-methylidenebut-3-enoic acid?
2-methylidenebut-3-enoic acid has a molecular weight of 98.10 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenebut-3-enoic acid is sourced from PubChem (CID 6712980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).