diethyl (E)-2-propoxybut-2-enedioate

C11H18O5 — CID 177435728

IUPACdiethyl (E)-2-propoxybut-2-enedioate
SMILESCCCO/C(=C/C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H18O5/c1-4-7-16-9(11(13)15-6-3)8-10(12)14-5-2/h8H,4-7H2,1-3H3/b9-8+
InChIKeyYGHHQGQYYCRECV-CMDGGOBGSA-N
MW230.26 g/mol
LogP1.42
Rot. Bonds7

About diethyl (E)-2-propoxybut-2-enedioate

diethyl (E)-2-propoxybut-2-enedioate (PubChem CID 177435728) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is diethyl (E)-2-propoxybut-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-propoxybut-2-enedioate
PubChem CID177435728
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namediethyl (E)-2-propoxybut-2-enedioate
SMILESCCCO/C(=C/C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H18O5/c1-4-7-16-9(11(13)15-6-3)8-10(12)14-5-2/h8H,4-7H2,1-3H3/b9-8+
InChIKeyYGHHQGQYYCRECV-CMDGGOBGSA-N
XLogP1.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.42
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'}

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Related Compounds

diethyl (E)-2-(2-aminoethoxy)but-2-enedioate
CID 140999898
diethyl (E)-2-(2-methylprop-2-enoyloxy)but-2-enedioate
CID 175510015
1-O-ethyl 2-O-propyl oxalate
CID 6420312
1,4-diethoxy-1,4-dioxobut-2-en-2-olate
CID 4255552
sodium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-2-enoate
CID 175971019
tetraethyl (E)-prop-2-ene-1,1,2,3-tetracarboxylate
CID 22524680
diethyl (Z)-2-decylbut-2-enedioate
CID 12644247
dipropyl (Z)-2-iodobut-2-enedioate
CID 5359092
diethyl (Z)-2-trimethylplumbylbut-2-enedioate
CID 134979278
diethyl 2-nitrosobut-2-enedioate
CID 123396448
ethyl 3-hydroxybut-2-enoate
CID 54692957
ethyl 3,4-diamino-4-oxobut-2-enoate
CID 73191610

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-propoxybut-2-enedioate?
The IUPAC name of diethyl (E)-2-propoxybut-2-enedioate (CID 177435728) is diethyl (E)-2-propoxybut-2-enedioate.
What is the SMILES notation for diethyl (E)-2-propoxybut-2-enedioate?
The canonical SMILES for diethyl (E)-2-propoxybut-2-enedioate is CCCO/C(=C/C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (E)-2-propoxybut-2-enedioate?
The InChIKey is YGHHQGQYYCRECV-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H18O5/c1-4-7-16-9(11(13)15-6-3)8-10(12)14-5-2/h8H,4-7H2,1-3H3/b9-8+.
What are the key properties of diethyl (E)-2-propoxybut-2-enedioate?
diethyl (E)-2-propoxybut-2-enedioate has a molecular weight of 230.26 g/mol, XLogP of 1.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-propoxybut-2-enedioate is sourced from PubChem (CID 177435728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).