diethyl (E)-2-(2-methylprop-2-enoyloxy)but-2-enedioate

C12H16O6 — CID 175510015

IUPACdiethyl (E)-2-(2-methylprop-2-enoyloxy)but-2-enedioate
SMILESC=C(C)C(=O)O/C(=C/C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H16O6/c1-5-16-10(13)7-9(12(15)17-6-2)18-11(14)8(3)4/h7H,3,5-6H2,1-2,4H3/b9-7+
InChIKeyIVMMFHNHMMAAEB-VQHVLOKHSA-N
MW256.25 g/mol
LogP1.12
Rot. Bonds6

About diethyl (E)-2-(2-methylprop-2-enoyloxy)but-2-enedioate

diethyl (E)-2-(2-methylprop-2-enoyloxy)but-2-enedioate (PubChem CID 175510015) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is diethyl (E)-2-(2-methylprop-2-enoyloxy)but-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-(2-methylprop-2-enoyloxy)but-2-enedioate
PubChem CID175510015
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namediethyl (E)-2-(2-methylprop-2-enoyloxy)but-2-enedioate
SMILESC=C(C)C(=O)O/C(=C/C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H16O6/c1-5-16-10(13)7-9(12(15)17-6-2)18-11(14)8(3)4/h7H,3,5-6H2,1-2,4H3/b9-7+
InChIKeyIVMMFHNHMMAAEB-VQHVLOKHSA-N
XLogP1.12
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methylprop-2-enoate
CID 130475774
diethyl (E)-2-propoxybut-2-enedioate
CID 177435728
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethyl 2-methylprop-2-enoate;methane
CID 159235789
diethyl (E)-2-(2-aminoethoxy)but-2-enedioate
CID 140999898
ethenol;ethyl 2-methylprop-2-enoate
CID 174606807
sodium;ethyl 2-methylprop-2-enoate;hydride
CID 173442862
2-ethylbut-1-en-1-amine;ethyl 2-methylprop-2-enoate
CID 175401035
ethyl 2-methylprop-2-enoate;N-methylformamide
CID 158565771
ethyl 3-hydroxybut-2-enoate
CID 54692957

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-(2-methylprop-2-enoyloxy)but-2-enedioate?
The IUPAC name of diethyl (E)-2-(2-methylprop-2-enoyloxy)but-2-enedioate (CID 175510015) is diethyl (E)-2-(2-methylprop-2-enoyloxy)but-2-enedioate.
What is the SMILES notation for diethyl (E)-2-(2-methylprop-2-enoyloxy)but-2-enedioate?
The canonical SMILES for diethyl (E)-2-(2-methylprop-2-enoyloxy)but-2-enedioate is C=C(C)C(=O)O/C(=C/C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (E)-2-(2-methylprop-2-enoyloxy)but-2-enedioate?
The InChIKey is IVMMFHNHMMAAEB-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H16O6/c1-5-16-10(13)7-9(12(15)17-6-2)18-11(14)8(3)4/h7H,3,5-6H2,1-2,4H3/b9-7+.
What are the key properties of diethyl (E)-2-(2-methylprop-2-enoyloxy)but-2-enedioate?
diethyl (E)-2-(2-methylprop-2-enoyloxy)but-2-enedioate has a molecular weight of 256.25 g/mol, XLogP of 1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-(2-methylprop-2-enoyloxy)but-2-enedioate is sourced from PubChem (CID 175510015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).