3-methoxy-2-methylidenebut-3-enoic acid

C6H8O3 — CID 123690326

IUPAC3-methoxy-2-methylidenebut-3-enoic acid
SMILESC=C(OC)C(=C)C(=O)O
InChIInChI=1S/C6H8O3/c1-4(6(7)8)5(2)9-3/h1-2H2,3H3,(H,7,8)
InChIKeyBAANONXNUWBKTA-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.79
Rot. Bonds3

About 3-methoxy-2-methylidenebut-3-enoic acid

3-methoxy-2-methylidenebut-3-enoic acid (PubChem CID 123690326) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 3-methoxy-2-methylidenebut-3-enoic acid.

Molecular Properties

Compound Name3-methoxy-2-methylidenebut-3-enoic acid
PubChem CID123690326
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name3-methoxy-2-methylidenebut-3-enoic acid
SMILESC=C(OC)C(=C)C(=O)O
InChIInChI=1S/C6H8O3/c1-4(6(7)8)5(2)9-3/h1-2H2,3H3,(H,7,8)
InChIKeyBAANONXNUWBKTA-UHFFFAOYSA-N
XLogP0.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-methoxy-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 3-methoxy-2-methylidenebut-3-enoic acid?
The IUPAC name of 3-methoxy-2-methylidenebut-3-enoic acid (CID 123690326) is 3-methoxy-2-methylidenebut-3-enoic acid.
What is the SMILES notation for 3-methoxy-2-methylidenebut-3-enoic acid?
The canonical SMILES for 3-methoxy-2-methylidenebut-3-enoic acid is C=C(OC)C(=C)C(=O)O.
What is the InChIKey of 3-methoxy-2-methylidenebut-3-enoic acid?
The InChIKey is BAANONXNUWBKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-4(6(7)8)5(2)9-3/h1-2H2,3H3,(H,7,8).
What are the key properties of 3-methoxy-2-methylidenebut-3-enoic acid?
3-methoxy-2-methylidenebut-3-enoic acid has a molecular weight of 128.13 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methylidenebut-3-enoic acid is sourced from PubChem (CID 123690326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).