4-O-(2-hydroxy-3-oxobutyl) 1-O-methyl (E)-but-2-enedioate

C9H12O6 — CID 122664236

IUPAC4-O-(2-hydroxy-3-oxobutyl) 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(O)C(C)=O
InChIInChI=1S/C9H12O6/c1-6(10)7(11)5-15-9(13)4-3-8(12)14-2/h3-4,7,11H,5H2,1-2H3/b4-3+
InChIKeyRLJJHHNRDZNJFT-ONEGZZNKSA-N
MW216.19 g/mol
LogP-0.79
Rot. Bonds5

About 4-O-(2-hydroxy-3-oxobutyl) 1-O-methyl (E)-but-2-enedioate

4-O-(2-hydroxy-3-oxobutyl) 1-O-methyl (E)-but-2-enedioate (PubChem CID 122664236) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is 4-O-(2-hydroxy-3-oxobutyl) 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(2-hydroxy-3-oxobutyl) 1-O-methyl (E)-but-2-enedioate
PubChem CID122664236
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name4-O-(2-hydroxy-3-oxobutyl) 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(O)C(C)=O
InChIInChI=1S/C9H12O6/c1-6(10)7(11)5-15-9(13)4-3-8(12)14-2/h3-4,7,11H,5H2,1-2H3/b4-3+
InChIKeyRLJJHHNRDZNJFT-ONEGZZNKSA-N
XLogP-0.79
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-(2-hydroxy-3-oxobutyl) 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-(2-hydroxy-3-oxobutyl) 1-O-methyl (E)-but-2-enedioate (CID 122664236) is 4-O-(2-hydroxy-3-oxobutyl) 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(2-hydroxy-3-oxobutyl) 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-(2-hydroxy-3-oxobutyl) 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCC(O)C(C)=O.
What is the InChIKey of 4-O-(2-hydroxy-3-oxobutyl) 1-O-methyl (E)-but-2-enedioate?
The InChIKey is RLJJHHNRDZNJFT-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H12O6/c1-6(10)7(11)5-15-9(13)4-3-8(12)14-2/h3-4,7,11H,5H2,1-2H3/b4-3+.
What are the key properties of 4-O-(2-hydroxy-3-oxobutyl) 1-O-methyl (E)-but-2-enedioate?
4-O-(2-hydroxy-3-oxobutyl) 1-O-methyl (E)-but-2-enedioate has a molecular weight of 216.19 g/mol, XLogP of -0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-hydroxy-3-oxobutyl) 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 122664236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).