diethyl (Z)-2-propan-2-ylbut-2-enedioate

C11H18O4 — CID 12644245

IUPACdiethyl (Z)-2-propan-2-ylbut-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)C(C)C
InChIInChI=1S/C11H18O4/c1-5-14-10(12)7-9(8(3)4)11(13)15-6-2/h7-8H,5-6H2,1-4H3/b9-7-
InChIKeyPLDGLIXFWRBEMW-CLFYSBASSA-N
MW214.26 g/mol
LogP1.70
Rot. Bonds5

About diethyl (Z)-2-propan-2-ylbut-2-enedioate

diethyl (Z)-2-propan-2-ylbut-2-enedioate (PubChem CID 12644245) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is diethyl (Z)-2-propan-2-ylbut-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-propan-2-ylbut-2-enedioate
PubChem CID12644245
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namediethyl (Z)-2-propan-2-ylbut-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)C(C)C
InChIInChI=1S/C11H18O4/c1-5-14-10(12)7-9(8(3)4)11(13)15-6-2/h7-8H,5-6H2,1-4H3/b9-7-
InChIKeyPLDGLIXFWRBEMW-CLFYSBASSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.70
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 diethyl (Z)-2-propan-2-ylbut-2-enedioate?
The IUPAC name of diethyl (Z)-2-propan-2-ylbut-2-enedioate (CID 12644245) is diethyl (Z)-2-propan-2-ylbut-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-propan-2-ylbut-2-enedioate?
The canonical SMILES for diethyl (Z)-2-propan-2-ylbut-2-enedioate is CCOC(=O)/C=C(\C(=O)OCC)C(C)C.
What is the InChIKey of diethyl (Z)-2-propan-2-ylbut-2-enedioate?
The InChIKey is PLDGLIXFWRBEMW-CLFYSBASSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-14-10(12)7-9(8(3)4)11(13)15-6-2/h7-8H,5-6H2,1-4H3/b9-7-.
What are the key properties of diethyl (Z)-2-propan-2-ylbut-2-enedioate?
diethyl (Z)-2-propan-2-ylbut-2-enedioate has a molecular weight of 214.26 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-propan-2-ylbut-2-enedioate is sourced from PubChem (CID 12644245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).