methyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate

C11H14O5 — CID 10889591

IUPACmethyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate
SMILESCOC(=O)/C=C/CC1(C(C)=O)CCOC1=O
InChIInChI=1S/C11H14O5/c1-8(12)11(6-7-16-10(11)14)5-3-4-9(13)15-2/h3-4H,5-7H2,1-2H3/b4-3+
InChIKeyQYEOFFIXDWFKLQ-ONEGZZNKSA-N
MW226.23 g/mol
LogP0.63
Rot. Bonds4

About methyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate

methyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate (PubChem CID 10889591) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate
PubChem CID10889591
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namemethyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate
SMILESCOC(=O)/C=C/CC1(C(C)=O)CCOC1=O
InChIInChI=1S/C11H14O5/c1-8(12)11(6-7-16-10(11)14)5-3-4-9(13)15-2/h3-4H,5-7H2,1-2H3/b4-3+
InChIKeyQYEOFFIXDWFKLQ-ONEGZZNKSA-N
XLogP0.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-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 (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate?
The IUPAC name of methyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate (CID 10889591) is methyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate.
What is the SMILES notation for methyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate?
The canonical SMILES for methyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate is COC(=O)/C=C/CC1(C(C)=O)CCOC1=O.
What is the InChIKey of methyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate?
The InChIKey is QYEOFFIXDWFKLQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H14O5/c1-8(12)11(6-7-16-10(11)14)5-3-4-9(13)15-2/h3-4H,5-7H2,1-2H3/b4-3+.
What are the key properties of methyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate?
methyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate has a molecular weight of 226.23 g/mol, XLogP of 0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(3-acetyl-2-oxooxolan-3-yl)but-2-enoate is sourced from PubChem (CID 10889591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).