dimethyl (E)-2-methoxybut-2-enedioate

C7H10O5 — CID 11332755

IUPACdimethyl (E)-2-methoxybut-2-enedioate
SMILESCOC(=O)/C=C(/OC)C(=O)OC
InChIInChI=1S/C7H10O5/c1-10-5(7(9)12-3)4-6(8)11-2/h4H,1-3H3/b5-4+
InChIKeyZJAIMWVOOJQLEN-SNAWJCMRSA-N
MW174.15 g/mol
LogP-0.14
Rot. Bonds3

About dimethyl (E)-2-methoxybut-2-enedioate

dimethyl (E)-2-methoxybut-2-enedioate (PubChem CID 11332755) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is dimethyl (E)-2-methoxybut-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-methoxybut-2-enedioate
PubChem CID11332755
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Namedimethyl (E)-2-methoxybut-2-enedioate
SMILESCOC(=O)/C=C(/OC)C(=O)OC
InChIInChI=1S/C7H10O5/c1-10-5(7(9)12-3)4-6(8)11-2/h4H,1-3H3/b5-4+
InChIKeyZJAIMWVOOJQLEN-SNAWJCMRSA-N
XLogP-0.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-0.14
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 (E)-2-methoxybut-2-enedioate?
The IUPAC name of dimethyl (E)-2-methoxybut-2-enedioate (CID 11332755) is dimethyl (E)-2-methoxybut-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-methoxybut-2-enedioate?
The canonical SMILES for dimethyl (E)-2-methoxybut-2-enedioate is COC(=O)/C=C(/OC)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-methoxybut-2-enedioate?
The InChIKey is ZJAIMWVOOJQLEN-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H10O5/c1-10-5(7(9)12-3)4-6(8)11-2/h4H,1-3H3/b5-4+.
What are the key properties of dimethyl (E)-2-methoxybut-2-enedioate?
dimethyl (E)-2-methoxybut-2-enedioate has a molecular weight of 174.15 g/mol, XLogP of -0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-methoxybut-2-enedioate is sourced from PubChem (CID 11332755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).