methyl (E)-2,3-diacetyloxybut-2-enoate

C9H12O6 — CID 58101084

IUPACmethyl (E)-2,3-diacetyloxybut-2-enoate
SMILESCOC(=O)/C(OC(C)=O)=C(/C)OC(C)=O
InChIInChI=1S/C9H12O6/c1-5(14-6(2)10)8(9(12)13-4)15-7(3)11/h1-4H3/b8-5+
InChIKeyIQHHSAKXIHBJBY-VMPITWQZSA-N
MW216.19 g/mol
LogP0.52
Rot. Bonds3

About methyl (E)-2,3-diacetyloxybut-2-enoate

methyl (E)-2,3-diacetyloxybut-2-enoate (PubChem CID 58101084) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is methyl (E)-2,3-diacetyloxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2,3-diacetyloxybut-2-enoate
PubChem CID58101084
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Namemethyl (E)-2,3-diacetyloxybut-2-enoate
SMILESCOC(=O)/C(OC(C)=O)=C(/C)OC(C)=O
InChIInChI=1S/C9H12O6/c1-5(14-6(2)10)8(9(12)13-4)15-7(3)11/h1-4H3/b8-5+
InChIKeyIQHHSAKXIHBJBY-VMPITWQZSA-N
XLogP0.52
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2,3-diacetyloxybut-2-enoate?
The IUPAC name of methyl (E)-2,3-diacetyloxybut-2-enoate (CID 58101084) is methyl (E)-2,3-diacetyloxybut-2-enoate.
What is the SMILES notation for methyl (E)-2,3-diacetyloxybut-2-enoate?
The canonical SMILES for methyl (E)-2,3-diacetyloxybut-2-enoate is COC(=O)/C(OC(C)=O)=C(/C)OC(C)=O.
What is the InChIKey of methyl (E)-2,3-diacetyloxybut-2-enoate?
The InChIKey is IQHHSAKXIHBJBY-VMPITWQZSA-N. The full InChI is InChI=1S/C9H12O6/c1-5(14-6(2)10)8(9(12)13-4)15-7(3)11/h1-4H3/b8-5+.
What are the key properties of methyl (E)-2,3-diacetyloxybut-2-enoate?
methyl (E)-2,3-diacetyloxybut-2-enoate has a molecular weight of 216.19 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2,3-diacetyloxybut-2-enoate is sourced from PubChem (CID 58101084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).