dimethyl but-2-enedioate

C6H8O4 — CID 12215

IUPACdimethyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OC
InChIInChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3
InChIKeyLDCRTTXIJACKKU-UHFFFAOYSA-N
MW144.13 g/mol
LogP-0.11
Rot. Bonds2

About dimethyl but-2-enedioate

dimethyl but-2-enedioate (PubChem CID 12215) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is dimethyl but-2-enedioate.

Molecular Properties

Compound Namedimethyl but-2-enedioate
PubChem CID12215
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Namedimethyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OC
InChIInChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3
InChIKeyLDCRTTXIJACKKU-UHFFFAOYSA-N
XLogP-0.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-0.11
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 but-2-enedioate?
The IUPAC name of dimethyl but-2-enedioate (CID 12215) is dimethyl but-2-enedioate.
What is the SMILES notation for dimethyl but-2-enedioate?
The canonical SMILES for dimethyl but-2-enedioate is COC(=O)C=CC(=O)OC.
What is the InChIKey of dimethyl but-2-enedioate?
The InChIKey is LDCRTTXIJACKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3.
What are the key properties of dimethyl but-2-enedioate?
dimethyl but-2-enedioate has a molecular weight of 144.13 g/mol, XLogP of -0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl but-2-enedioate is sourced from PubChem (CID 12215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).