dimethyl 2,2-bis[(E)-but-2-enyl]propanedioate

C13H20O4 — CID 10999126

IUPACdimethyl 2,2-bis[(E)-but-2-enyl]propanedioate
SMILESC/C=C/CC(C/C=C/C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H20O4/c1-5-7-9-13(10-8-6-2,11(14)16-3)12(15)17-4/h5-8H,9-10H2,1-4H3/b7-5+,8-6+
InChIKeyNQMICAIBIUEGSC-KQQUZDAGSA-N
MW240.30 g/mol
LogP2.25
Rot. Bonds6

About dimethyl 2,2-bis[(E)-but-2-enyl]propanedioate

dimethyl 2,2-bis[(E)-but-2-enyl]propanedioate (PubChem CID 10999126) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is dimethyl 2,2-bis[(E)-but-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2,2-bis[(E)-but-2-enyl]propanedioate
PubChem CID10999126
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namedimethyl 2,2-bis[(E)-but-2-enyl]propanedioate
SMILESC/C=C/CC(C/C=C/C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C13H20O4/c1-5-7-9-13(10-8-6-2,11(14)16-3)12(15)17-4/h5-8H,9-10H2,1-4H3/b7-5+,8-6+
InChIKeyNQMICAIBIUEGSC-KQQUZDAGSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-bis[(E)-but-2-enyl]propanedioate?
The IUPAC name of dimethyl 2,2-bis[(E)-but-2-enyl]propanedioate (CID 10999126) is dimethyl 2,2-bis[(E)-but-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2,2-bis[(E)-but-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2,2-bis[(E)-but-2-enyl]propanedioate is C/C=C/CC(C/C=C/C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2,2-bis[(E)-but-2-enyl]propanedioate?
The InChIKey is NQMICAIBIUEGSC-KQQUZDAGSA-N. The full InChI is InChI=1S/C13H20O4/c1-5-7-9-13(10-8-6-2,11(14)16-3)12(15)17-4/h5-8H,9-10H2,1-4H3/b7-5+,8-6+.
What are the key properties of dimethyl 2,2-bis[(E)-but-2-enyl]propanedioate?
dimethyl 2,2-bis[(E)-but-2-enyl]propanedioate has a molecular weight of 240.30 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-bis[(E)-but-2-enyl]propanedioate is sourced from PubChem (CID 10999126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).