ethyl (2Z)-3-ethyl-2-ethylidene-3-hydroxy-4-oxopentanoate

C11H18O4 — CID 11321845

IUPACethyl (2Z)-3-ethyl-2-ethylidene-3-hydroxy-4-oxopentanoate
SMILESC/C=C(\C(=O)OCC)C(O)(CC)C(C)=O
InChIInChI=1S/C11H18O4/c1-5-9(10(13)15-7-3)11(14,6-2)8(4)12/h5,14H,6-7H2,1-4H3/b9-5+
InChIKeyDFZGONNMIQOQPR-WEVVVXLNSA-N
MW214.26 g/mol
LogP1.23
Rot. Bonds5

About ethyl (2Z)-3-ethyl-2-ethylidene-3-hydroxy-4-oxopentanoate

ethyl (2Z)-3-ethyl-2-ethylidene-3-hydroxy-4-oxopentanoate (PubChem CID 11321845) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl (2Z)-3-ethyl-2-ethylidene-3-hydroxy-4-oxopentanoate.

Molecular Properties

Compound Nameethyl (2Z)-3-ethyl-2-ethylidene-3-hydroxy-4-oxopentanoate
PubChem CID11321845
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl (2Z)-3-ethyl-2-ethylidene-3-hydroxy-4-oxopentanoate
SMILESC/C=C(\C(=O)OCC)C(O)(CC)C(C)=O
InChIInChI=1S/C11H18O4/c1-5-9(10(13)15-7-3)11(14,6-2)8(4)12/h5,14H,6-7H2,1-4H3/b9-5+
InChIKeyDFZGONNMIQOQPR-WEVVVXLNSA-N
XLogP1.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.23
H-Bond Donors ≤ 51
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 ethyl (2Z)-3-ethyl-2-ethylidene-3-hydroxy-4-oxopentanoate?
The IUPAC name of ethyl (2Z)-3-ethyl-2-ethylidene-3-hydroxy-4-oxopentanoate (CID 11321845) is ethyl (2Z)-3-ethyl-2-ethylidene-3-hydroxy-4-oxopentanoate.
What is the SMILES notation for ethyl (2Z)-3-ethyl-2-ethylidene-3-hydroxy-4-oxopentanoate?
The canonical SMILES for ethyl (2Z)-3-ethyl-2-ethylidene-3-hydroxy-4-oxopentanoate is C/C=C(\C(=O)OCC)C(O)(CC)C(C)=O.
What is the InChIKey of ethyl (2Z)-3-ethyl-2-ethylidene-3-hydroxy-4-oxopentanoate?
The InChIKey is DFZGONNMIQOQPR-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-9(10(13)15-7-3)11(14,6-2)8(4)12/h5,14H,6-7H2,1-4H3/b9-5+.
What are the key properties of ethyl (2Z)-3-ethyl-2-ethylidene-3-hydroxy-4-oxopentanoate?
ethyl (2Z)-3-ethyl-2-ethylidene-3-hydroxy-4-oxopentanoate has a molecular weight of 214.26 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-3-ethyl-2-ethylidene-3-hydroxy-4-oxopentanoate is sourced from PubChem (CID 11321845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).