diethyl (3Z)-3-ethylidene-2-hydroxy-2-methylbutanedioate

C11H18O5 — CID 11736361

IUPACdiethyl (3Z)-3-ethylidene-2-hydroxy-2-methylbutanedioate
SMILESC/C=C(\C(=O)OCC)C(C)(O)C(=O)OCC
InChIInChI=1S/C11H18O5/c1-5-8(9(12)15-6-2)11(4,14)10(13)16-7-3/h5,14H,6-7H2,1-4H3/b8-5+
InChIKeyAPOBCCFUCZDRHG-VMPITWQZSA-N
MW230.26 g/mol
LogP0.81
Rot. Bonds5

About diethyl (3Z)-3-ethylidene-2-hydroxy-2-methylbutanedioate

diethyl (3Z)-3-ethylidene-2-hydroxy-2-methylbutanedioate (PubChem CID 11736361) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is diethyl (3Z)-3-ethylidene-2-hydroxy-2-methylbutanedioate.

Molecular Properties

Compound Namediethyl (3Z)-3-ethylidene-2-hydroxy-2-methylbutanedioate
PubChem CID11736361
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namediethyl (3Z)-3-ethylidene-2-hydroxy-2-methylbutanedioate
SMILESC/C=C(\C(=O)OCC)C(C)(O)C(=O)OCC
InChIInChI=1S/C11H18O5/c1-5-8(9(12)15-6-2)11(4,14)10(13)16-7-3/h5,14H,6-7H2,1-4H3/b8-5+
InChIKeyAPOBCCFUCZDRHG-VMPITWQZSA-N
XLogP0.81
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3Z)-3-ethylidene-2-hydroxy-2-methylbutanedioate?
The IUPAC name of diethyl (3Z)-3-ethylidene-2-hydroxy-2-methylbutanedioate (CID 11736361) is diethyl (3Z)-3-ethylidene-2-hydroxy-2-methylbutanedioate.
What is the SMILES notation for diethyl (3Z)-3-ethylidene-2-hydroxy-2-methylbutanedioate?
The canonical SMILES for diethyl (3Z)-3-ethylidene-2-hydroxy-2-methylbutanedioate is C/C=C(\C(=O)OCC)C(C)(O)C(=O)OCC.
What is the InChIKey of diethyl (3Z)-3-ethylidene-2-hydroxy-2-methylbutanedioate?
The InChIKey is APOBCCFUCZDRHG-VMPITWQZSA-N. The full InChI is InChI=1S/C11H18O5/c1-5-8(9(12)15-6-2)11(4,14)10(13)16-7-3/h5,14H,6-7H2,1-4H3/b8-5+.
What are the key properties of diethyl (3Z)-3-ethylidene-2-hydroxy-2-methylbutanedioate?
diethyl (3Z)-3-ethylidene-2-hydroxy-2-methylbutanedioate has a molecular weight of 230.26 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3Z)-3-ethylidene-2-hydroxy-2-methylbutanedioate is sourced from PubChem (CID 11736361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).