diethyl (E)-2-deuterio-3-prop-2-ynoxybut-2-enedioate

C11H14O5 — CID 134835344

IUPACdiethyl (E)-2-deuterio-3-prop-2-ynoxybut-2-enedioate
SMILES[2H]/C(C(=O)OCC)=C(\OCC#C)C(=O)OCC
InChIInChI=1S/C11H14O5/c1-4-7-16-9(11(13)15-6-3)8-10(12)14-5-2/h1,8H,5-7H2,2-3H3/b9-8+/i8D
InChIKeyILEIJZCGZVQUTM-YXYXYESVSA-N
MW227.23 g/mol
LogP0.65
Rot. Bonds6

About diethyl (E)-2-deuterio-3-prop-2-ynoxybut-2-enedioate

diethyl (E)-2-deuterio-3-prop-2-ynoxybut-2-enedioate (PubChem CID 134835344) has the molecular formula C11H14O5 and a molecular weight of 227.23 g/mol. Its IUPAC name is diethyl (E)-2-deuterio-3-prop-2-ynoxybut-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-deuterio-3-prop-2-ynoxybut-2-enedioate
PubChem CID134835344
Molecular FormulaC11H14O5
Molecular Weight227.23 g/mol
Exact Mass227.09
IUPAC Namediethyl (E)-2-deuterio-3-prop-2-ynoxybut-2-enedioate
SMILES[2H]/C(C(=O)OCC)=C(\OCC#C)C(=O)OCC
InChIInChI=1S/C11H14O5/c1-4-7-16-9(11(13)15-6-3)8-10(12)14-5-2/h1,8H,5-7H2,2-3H3/b9-8+/i8D
InChIKeyILEIJZCGZVQUTM-YXYXYESVSA-N
XLogP0.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 50.65
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-prop-2-ynoxybut-2-enoate
CID 134974971
ethyl (E)-3-deuterio-4,4-dimethylhept-2-en-6-ynoate
CID 71499801
ethyl (E)-2-ethynylbut-2-enoate
CID 5365511
ethyl (Z)-pent-2-en-4-ynoate
CID 10887897
ethyl (E)-2,3-dideuterio-4-oxopent-2-enoate
CID 158364968
prop-2-ynyl (E)-pent-2-enoate
CID 131234881
diethyl (E)-2-propoxybut-2-enedioate
CID 177435728
ethyl 2-methoxybut-2-enoate
CID 141457807
diethyl (E)-2-(2-aminoethoxy)but-2-enedioate
CID 140999898
prop-2-ynyl 2-ethoxyacetate
CID 14897387
prop-2-ynyl (2S,3R)-2-amino-3-hydroxybutanoate
CID 87164719
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-deuterio-3-prop-2-ynoxybut-2-enedioate?
The IUPAC name of diethyl (E)-2-deuterio-3-prop-2-ynoxybut-2-enedioate (CID 134835344) is diethyl (E)-2-deuterio-3-prop-2-ynoxybut-2-enedioate.
What is the SMILES notation for diethyl (E)-2-deuterio-3-prop-2-ynoxybut-2-enedioate?
The canonical SMILES for diethyl (E)-2-deuterio-3-prop-2-ynoxybut-2-enedioate is [2H]/C(C(=O)OCC)=C(\OCC#C)C(=O)OCC.
What is the InChIKey of diethyl (E)-2-deuterio-3-prop-2-ynoxybut-2-enedioate?
The InChIKey is ILEIJZCGZVQUTM-YXYXYESVSA-N. The full InChI is InChI=1S/C11H14O5/c1-4-7-16-9(11(13)15-6-3)8-10(12)14-5-2/h1,8H,5-7H2,2-3H3/b9-8+/i8D.
What are the key properties of diethyl (E)-2-deuterio-3-prop-2-ynoxybut-2-enedioate?
diethyl (E)-2-deuterio-3-prop-2-ynoxybut-2-enedioate has a molecular weight of 227.23 g/mol, XLogP of 0.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-deuterio-3-prop-2-ynoxybut-2-enedioate is sourced from PubChem (CID 134835344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).