methyl (E)-4-hydroxy-2-[[(E)-2-(hydroxymethyl)but-2-enoyl]oxymethyl]but-2-enoate

C11H16O6 — CID 162667640

IUPACmethyl (E)-4-hydroxy-2-[[(E)-2-(hydroxymethyl)but-2-enoyl]oxymethyl]but-2-enoate
SMILESC/C=C(\CO)C(=O)OC/C(=C\CO)C(=O)OC
InChIInChI=1S/C11H16O6/c1-3-8(6-13)11(15)17-7-9(4-5-12)10(14)16-2/h3-4,12-13H,5-7H2,1-2H3/b8-3+,9-4+
InChIKeyGOOTXQVILANEHP-BQYBEJQRSA-N
MW244.24 g/mol
LogP-0.44
Rot. Bonds6

About methyl (E)-4-hydroxy-2-[[(E)-2-(hydroxymethyl)but-2-enoyl]oxymethyl]but-2-enoate

methyl (E)-4-hydroxy-2-[[(E)-2-(hydroxymethyl)but-2-enoyl]oxymethyl]but-2-enoate (PubChem CID 162667640) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is methyl (E)-4-hydroxy-2-[[(E)-2-(hydroxymethyl)but-2-enoyl]oxymethyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-hydroxy-2-[[(E)-2-(hydroxymethyl)but-2-enoyl]oxymethyl]but-2-enoate
PubChem CID162667640
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Namemethyl (E)-4-hydroxy-2-[[(E)-2-(hydroxymethyl)but-2-enoyl]oxymethyl]but-2-enoate
SMILESC/C=C(\CO)C(=O)OC/C(=C\CO)C(=O)OC
InChIInChI=1S/C11H16O6/c1-3-8(6-13)11(15)17-7-9(4-5-12)10(14)16-2/h3-4,12-13H,5-7H2,1-2H3/b8-3+,9-4+
InChIKeyGOOTXQVILANEHP-BQYBEJQRSA-N
XLogP-0.44
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-4-hydroxy-2-[[(E)-2-(hydroxymethyl)but-2-enoyl]oxymethyl]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-hydroxy-2-[[(E)-2-(hydroxymethyl)but-2-enoyl]oxymethyl]but-2-enoate?
The IUPAC name of methyl (E)-4-hydroxy-2-[[(E)-2-(hydroxymethyl)but-2-enoyl]oxymethyl]but-2-enoate (CID 162667640) is methyl (E)-4-hydroxy-2-[[(E)-2-(hydroxymethyl)but-2-enoyl]oxymethyl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-hydroxy-2-[[(E)-2-(hydroxymethyl)but-2-enoyl]oxymethyl]but-2-enoate?
The canonical SMILES for methyl (E)-4-hydroxy-2-[[(E)-2-(hydroxymethyl)but-2-enoyl]oxymethyl]but-2-enoate is C/C=C(\CO)C(=O)OC/C(=C\CO)C(=O)OC.
What is the InChIKey of methyl (E)-4-hydroxy-2-[[(E)-2-(hydroxymethyl)but-2-enoyl]oxymethyl]but-2-enoate?
The InChIKey is GOOTXQVILANEHP-BQYBEJQRSA-N. The full InChI is InChI=1S/C11H16O6/c1-3-8(6-13)11(15)17-7-9(4-5-12)10(14)16-2/h3-4,12-13H,5-7H2,1-2H3/b8-3+,9-4+.
What are the key properties of methyl (E)-4-hydroxy-2-[[(E)-2-(hydroxymethyl)but-2-enoyl]oxymethyl]but-2-enoate?
methyl (E)-4-hydroxy-2-[[(E)-2-(hydroxymethyl)but-2-enoyl]oxymethyl]but-2-enoate has a molecular weight of 244.24 g/mol, XLogP of -0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-hydroxy-2-[[(E)-2-(hydroxymethyl)but-2-enoyl]oxymethyl]but-2-enoate is sourced from PubChem (CID 162667640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).