dimethyl (E)-2,3-dimethoxybut-2-enedioate

C8H12O6 — CID 5352852

IUPACdimethyl (E)-2,3-dimethoxybut-2-enedioate
SMILESCOC(=O)/C(OC)=C(\OC)C(=O)OC
InChIInChI=1S/C8H12O6/c1-11-5(7(9)13-3)6(12-2)8(10)14-4/h1-4H3/b6-5+
InChIKeyINFWEJMOAFPDCK-AATRIKPKSA-N
MW204.18 g/mol
LogP-0.16
Rot. Bonds4

About dimethyl (E)-2,3-dimethoxybut-2-enedioate

dimethyl (E)-2,3-dimethoxybut-2-enedioate (PubChem CID 5352852) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is dimethyl (E)-2,3-dimethoxybut-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2,3-dimethoxybut-2-enedioate
PubChem CID5352852
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Namedimethyl (E)-2,3-dimethoxybut-2-enedioate
SMILESCOC(=O)/C(OC)=C(\OC)C(=O)OC
InChIInChI=1S/C8H12O6/c1-11-5(7(9)13-3)6(12-2)8(10)14-4/h1-4H3/b6-5+
InChIKeyINFWEJMOAFPDCK-AATRIKPKSA-N
XLogP-0.16
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 dimethyl (E)-2,3-dimethoxybut-2-enedioate?
The IUPAC name of dimethyl (E)-2,3-dimethoxybut-2-enedioate (CID 5352852) is dimethyl (E)-2,3-dimethoxybut-2-enedioate.
What is the SMILES notation for dimethyl (E)-2,3-dimethoxybut-2-enedioate?
The canonical SMILES for dimethyl (E)-2,3-dimethoxybut-2-enedioate is COC(=O)/C(OC)=C(\OC)C(=O)OC.
What is the InChIKey of dimethyl (E)-2,3-dimethoxybut-2-enedioate?
The InChIKey is INFWEJMOAFPDCK-AATRIKPKSA-N. The full InChI is InChI=1S/C8H12O6/c1-11-5(7(9)13-3)6(12-2)8(10)14-4/h1-4H3/b6-5+.
What are the key properties of dimethyl (E)-2,3-dimethoxybut-2-enedioate?
dimethyl (E)-2,3-dimethoxybut-2-enedioate has a molecular weight of 204.18 g/mol, XLogP of -0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2,3-dimethoxybut-2-enedioate is sourced from PubChem (CID 5352852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).