ethyl (2Z)-2-ethylidene-3-hydroxy-3-methyl-4-oxohexanoate

C11H18O4 — CID 11390246

IUPACethyl (2Z)-2-ethylidene-3-hydroxy-3-methyl-4-oxohexanoate
SMILESC/C=C(\C(=O)OCC)C(C)(O)C(=O)CC
InChIInChI=1S/C11H18O4/c1-5-8(10(13)15-7-3)11(4,14)9(12)6-2/h5,14H,6-7H2,1-4H3/b8-5+
InChIKeyQXBFZHJUNJILFO-VMPITWQZSA-N
MW214.26 g/mol
LogP1.23
Rot. Bonds5

About ethyl (2Z)-2-ethylidene-3-hydroxy-3-methyl-4-oxohexanoate

ethyl (2Z)-2-ethylidene-3-hydroxy-3-methyl-4-oxohexanoate (PubChem CID 11390246) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl (2Z)-2-ethylidene-3-hydroxy-3-methyl-4-oxohexanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-ethylidene-3-hydroxy-3-methyl-4-oxohexanoate
PubChem CID11390246
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl (2Z)-2-ethylidene-3-hydroxy-3-methyl-4-oxohexanoate
SMILESC/C=C(\C(=O)OCC)C(C)(O)C(=O)CC
InChIInChI=1S/C11H18O4/c1-5-8(10(13)15-7-3)11(4,14)9(12)6-2/h5,14H,6-7H2,1-4H3/b8-5+
InChIKeyQXBFZHJUNJILFO-VMPITWQZSA-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)-2-ethylidene-3-hydroxy-3-methyl-4-oxohexanoate?
The IUPAC name of ethyl (2Z)-2-ethylidene-3-hydroxy-3-methyl-4-oxohexanoate (CID 11390246) is ethyl (2Z)-2-ethylidene-3-hydroxy-3-methyl-4-oxohexanoate.
What is the SMILES notation for ethyl (2Z)-2-ethylidene-3-hydroxy-3-methyl-4-oxohexanoate?
The canonical SMILES for ethyl (2Z)-2-ethylidene-3-hydroxy-3-methyl-4-oxohexanoate is C/C=C(\C(=O)OCC)C(C)(O)C(=O)CC.
What is the InChIKey of ethyl (2Z)-2-ethylidene-3-hydroxy-3-methyl-4-oxohexanoate?
The InChIKey is QXBFZHJUNJILFO-VMPITWQZSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-8(10(13)15-7-3)11(4,14)9(12)6-2/h5,14H,6-7H2,1-4H3/b8-5+.
What are the key properties of ethyl (2Z)-2-ethylidene-3-hydroxy-3-methyl-4-oxohexanoate?
ethyl (2Z)-2-ethylidene-3-hydroxy-3-methyl-4-oxohexanoate 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)-2-ethylidene-3-hydroxy-3-methyl-4-oxohexanoate is sourced from PubChem (CID 11390246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).