dimethyl (E)-2-methylbut-2-enedioate

C7H10O4 — CID 5280755

IUPACdimethyl (E)-2-methylbut-2-enedioate
SMILESCOC(=O)/C=C(\C)C(=O)OC
InChIInChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3/b5-4+
InChIKeyWQEXBUQDXKPVHR-SNAWJCMRSA-N
MW158.15 g/mol
LogP0.28
Rot. Bonds2

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

dimethyl (E)-2-methylbut-2-enedioate (PubChem CID 5280755) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is dimethyl (E)-2-methylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-methylbut-2-enedioate
PubChem CID5280755
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Namedimethyl (E)-2-methylbut-2-enedioate
SMILESCOC(=O)/C=C(\C)C(=O)OC
InChIInChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3/b5-4+
InChIKeyWQEXBUQDXKPVHR-SNAWJCMRSA-N
XLogP0.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 dimethyl (E)-2-methylbut-2-enedioate?
The IUPAC name of dimethyl (E)-2-methylbut-2-enedioate (CID 5280755) is dimethyl (E)-2-methylbut-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-methylbut-2-enedioate?
The canonical SMILES for dimethyl (E)-2-methylbut-2-enedioate is COC(=O)/C=C(\C)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-methylbut-2-enedioate?
The InChIKey is WQEXBUQDXKPVHR-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h4H,1-3H3/b5-4+.
What are the key properties of dimethyl (E)-2-methylbut-2-enedioate?
dimethyl (E)-2-methylbut-2-enedioate has a molecular weight of 158.15 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-methylbut-2-enedioate is sourced from PubChem (CID 5280755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).