diethyl (Z)-2-(2,2-dimethylpropyl)-3-ethylbut-2-enedioate

C15H26O4 — CID 88549417

IUPACdiethyl (Z)-2-(2,2-dimethylpropyl)-3-ethylbut-2-enedioate
SMILESCCOC(=O)/C(CC)=C(/CC(C)(C)C)C(=O)OCC
InChIInChI=1S/C15H26O4/c1-7-11(13(16)18-8-2)12(10-15(4,5)6)14(17)19-9-3/h7-10H2,1-6H3/b12-11-
InChIKeyHBQAZASTIWLKKP-QXMHVHEDSA-N
MW270.37 g/mol
LogP3.26
Rot. Bonds6

About diethyl (Z)-2-(2,2-dimethylpropyl)-3-ethylbut-2-enedioate

diethyl (Z)-2-(2,2-dimethylpropyl)-3-ethylbut-2-enedioate (PubChem CID 88549417) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is diethyl (Z)-2-(2,2-dimethylpropyl)-3-ethylbut-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-(2,2-dimethylpropyl)-3-ethylbut-2-enedioate
PubChem CID88549417
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Namediethyl (Z)-2-(2,2-dimethylpropyl)-3-ethylbut-2-enedioate
SMILESCCOC(=O)/C(CC)=C(/CC(C)(C)C)C(=O)OCC
InChIInChI=1S/C15H26O4/c1-7-11(13(16)18-8-2)12(10-15(4,5)6)14(17)19-9-3/h7-10H2,1-6H3/b12-11-
InChIKeyHBQAZASTIWLKKP-QXMHVHEDSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.26
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-(2,2-dimethylpropyl)-3-ethylbut-2-enedioate?
The IUPAC name of diethyl (Z)-2-(2,2-dimethylpropyl)-3-ethylbut-2-enedioate (CID 88549417) is diethyl (Z)-2-(2,2-dimethylpropyl)-3-ethylbut-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-(2,2-dimethylpropyl)-3-ethylbut-2-enedioate?
The canonical SMILES for diethyl (Z)-2-(2,2-dimethylpropyl)-3-ethylbut-2-enedioate is CCOC(=O)/C(CC)=C(/CC(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl (Z)-2-(2,2-dimethylpropyl)-3-ethylbut-2-enedioate?
The InChIKey is HBQAZASTIWLKKP-QXMHVHEDSA-N. The full InChI is InChI=1S/C15H26O4/c1-7-11(13(16)18-8-2)12(10-15(4,5)6)14(17)19-9-3/h7-10H2,1-6H3/b12-11-.
What are the key properties of diethyl (Z)-2-(2,2-dimethylpropyl)-3-ethylbut-2-enedioate?
diethyl (Z)-2-(2,2-dimethylpropyl)-3-ethylbut-2-enedioate has a molecular weight of 270.37 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-(2,2-dimethylpropyl)-3-ethylbut-2-enedioate is sourced from PubChem (CID 88549417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).