methyl 2-acetyloxybut-3-enoate

C7H10O4 — CID 14415563

IUPACmethyl 2-acetyloxybut-3-enoate
SMILESC=CC(OC(C)=O)C(=O)OC
InChIInChI=1S/C7H10O4/c1-4-6(7(9)10-3)11-5(2)8/h4,6H,1H2,2-3H3
InChIKeyYDQYGYBIKYMWBD-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.28
Rot. Bonds3

About methyl 2-acetyloxybut-3-enoate

methyl 2-acetyloxybut-3-enoate (PubChem CID 14415563) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is methyl 2-acetyloxybut-3-enoate.

Molecular Properties

Compound Namemethyl 2-acetyloxybut-3-enoate
PubChem CID14415563
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Namemethyl 2-acetyloxybut-3-enoate
SMILESC=CC(OC(C)=O)C(=O)OC
InChIInChI=1S/C7H10O4/c1-4-6(7(9)10-3)11-5(2)8/h4,6H,1H2,2-3H3
InChIKeyYDQYGYBIKYMWBD-UHFFFAOYSA-N
XLogP0.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-acetyloxybut-3-enoate 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 methyl 2-acetyloxybut-3-enoate?
The IUPAC name of methyl 2-acetyloxybut-3-enoate (CID 14415563) is methyl 2-acetyloxybut-3-enoate.
What is the SMILES notation for methyl 2-acetyloxybut-3-enoate?
The canonical SMILES for methyl 2-acetyloxybut-3-enoate is C=CC(OC(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetyloxybut-3-enoate?
The InChIKey is YDQYGYBIKYMWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-4-6(7(9)10-3)11-5(2)8/h4,6H,1H2,2-3H3.
What are the key properties of methyl 2-acetyloxybut-3-enoate?
methyl 2-acetyloxybut-3-enoate has a molecular weight of 158.15 g/mol, XLogP of 0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxybut-3-enoate is sourced from PubChem (CID 14415563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).