methyl 4-acetyloxybut-3-enoate

C7H10O4 — CID 2752406

IUPACmethyl 4-acetyloxybut-3-enoate
SMILESCOC(=O)CC=COC(C)=O
InChIInChI=1S/C7H10O4/c1-6(8)11-5-3-4-7(9)10-2/h3,5H,4H2,1-2H3
InChIKeyNTUIQDQTOGRCPP-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.63
Rot. Bonds3

About methyl 4-acetyloxybut-3-enoate

methyl 4-acetyloxybut-3-enoate (PubChem CID 2752406) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is methyl 4-acetyloxybut-3-enoate.

Molecular Properties

Compound Namemethyl 4-acetyloxybut-3-enoate
PubChem CID2752406
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Namemethyl 4-acetyloxybut-3-enoate
SMILESCOC(=O)CC=COC(C)=O
InChIInChI=1S/C7H10O4/c1-6(8)11-5-3-4-7(9)10-2/h3,5H,4H2,1-2H3
InChIKeyNTUIQDQTOGRCPP-UHFFFAOYSA-N
XLogP0.63
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 ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-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 4-acetyloxybut-3-enoate?
The IUPAC name of methyl 4-acetyloxybut-3-enoate (CID 2752406) is methyl 4-acetyloxybut-3-enoate.
What is the SMILES notation for methyl 4-acetyloxybut-3-enoate?
The canonical SMILES for methyl 4-acetyloxybut-3-enoate is COC(=O)CC=COC(C)=O.
What is the InChIKey of methyl 4-acetyloxybut-3-enoate?
The InChIKey is NTUIQDQTOGRCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-6(8)11-5-3-4-7(9)10-2/h3,5H,4H2,1-2H3.
What are the key properties of methyl 4-acetyloxybut-3-enoate?
methyl 4-acetyloxybut-3-enoate has a molecular weight of 158.15 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyloxybut-3-enoate is sourced from PubChem (CID 2752406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).