dimethyl (Z)-2-ethoxybut-2-enedioate

C8H12O5 — CID 12652442

IUPACdimethyl (Z)-2-ethoxybut-2-enedioate
SMILESCCO/C(=C\C(=O)OC)C(=O)OC
InChIInChI=1S/C8H12O5/c1-4-13-6(8(10)12-3)5-7(9)11-2/h5H,4H2,1-3H3/b6-5-
InChIKeyILRHLOMYOXFNKR-WAYWQWQTSA-N
MW188.18 g/mol
LogP0.25
Rot. Bonds4

About dimethyl (Z)-2-ethoxybut-2-enedioate

dimethyl (Z)-2-ethoxybut-2-enedioate (PubChem CID 12652442) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is dimethyl (Z)-2-ethoxybut-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-ethoxybut-2-enedioate
PubChem CID12652442
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Namedimethyl (Z)-2-ethoxybut-2-enedioate
SMILESCCO/C(=C\C(=O)OC)C(=O)OC
InChIInChI=1S/C8H12O5/c1-4-13-6(8(10)12-3)5-7(9)11-2/h5H,4H2,1-3H3/b6-5-
InChIKeyILRHLOMYOXFNKR-WAYWQWQTSA-N
XLogP0.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (Z)-2-ethoxybut-2-enedioate?
The IUPAC name of dimethyl (Z)-2-ethoxybut-2-enedioate (CID 12652442) is dimethyl (Z)-2-ethoxybut-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-ethoxybut-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-ethoxybut-2-enedioate is CCO/C(=C\C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-ethoxybut-2-enedioate?
The InChIKey is ILRHLOMYOXFNKR-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H12O5/c1-4-13-6(8(10)12-3)5-7(9)11-2/h5H,4H2,1-3H3/b6-5-.
What are the key properties of dimethyl (Z)-2-ethoxybut-2-enedioate?
dimethyl (Z)-2-ethoxybut-2-enedioate has a molecular weight of 188.18 g/mol, XLogP of 0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-ethoxybut-2-enedioate is sourced from PubChem (CID 12652442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).