1-methoxyethyl buta-2,3-dienoate

C7H10O3 — CID 21057454

IUPAC1-methoxyethyl buta-2,3-dienoate
SMILESC=C=CC(=O)OC(C)OC
InChIInChI=1S/C7H10O3/c1-4-5-7(8)10-6(2)9-3/h5-6H,1H2,2-3H3
InChIKeyDZAXQIQKMBOJCI-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.86
Rot. Bonds3

About 1-methoxyethyl buta-2,3-dienoate

1-methoxyethyl buta-2,3-dienoate (PubChem CID 21057454) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 1-methoxyethyl buta-2,3-dienoate.

Molecular Properties

Compound Name1-methoxyethyl buta-2,3-dienoate
PubChem CID21057454
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name1-methoxyethyl buta-2,3-dienoate
SMILESC=C=CC(=O)OC(C)OC
InChIInChI=1S/C7H10O3/c1-4-5-7(8)10-6(2)9-3/h5-6H,1H2,2-3H3
InChIKeyDZAXQIQKMBOJCI-UHFFFAOYSA-N
XLogP0.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-methoxyethyl buta-2,3-dienoate 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 1-methoxyethyl buta-2,3-dienoate?
The IUPAC name of 1-methoxyethyl buta-2,3-dienoate (CID 21057454) is 1-methoxyethyl buta-2,3-dienoate.
What is the SMILES notation for 1-methoxyethyl buta-2,3-dienoate?
The canonical SMILES for 1-methoxyethyl buta-2,3-dienoate is C=C=CC(=O)OC(C)OC.
What is the InChIKey of 1-methoxyethyl buta-2,3-dienoate?
The InChIKey is DZAXQIQKMBOJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-4-5-7(8)10-6(2)9-3/h5-6H,1H2,2-3H3.
What are the key properties of 1-methoxyethyl buta-2,3-dienoate?
1-methoxyethyl buta-2,3-dienoate has a molecular weight of 142.15 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyethyl buta-2,3-dienoate is sourced from PubChem (CID 21057454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).