ethyl 3-hydroxy-3-methyl-2-methylidene-4-oxopentanoate

C9H14O4 — CID 11816289

IUPACethyl 3-hydroxy-3-methyl-2-methylidene-4-oxopentanoate
SMILESC=C(C(=O)OCC)C(C)(O)C(C)=O
InChIInChI=1S/C9H14O4/c1-5-13-8(11)6(2)9(4,12)7(3)10/h12H,2,5H2,1,3-4H3
InChIKeyQXEGFHVUYIXLRG-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.45
Rot. Bonds4

About ethyl 3-hydroxy-3-methyl-2-methylidene-4-oxopentanoate

ethyl 3-hydroxy-3-methyl-2-methylidene-4-oxopentanoate (PubChem CID 11816289) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-methyl-2-methylidene-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-methyl-2-methylidene-4-oxopentanoate
PubChem CID11816289
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameethyl 3-hydroxy-3-methyl-2-methylidene-4-oxopentanoate
SMILESC=C(C(=O)OCC)C(C)(O)C(C)=O
InChIInChI=1S/C9H14O4/c1-5-13-8(11)6(2)9(4,12)7(3)10/h12H,2,5H2,1,3-4H3
InChIKeyQXEGFHVUYIXLRG-UHFFFAOYSA-N
XLogP0.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.45
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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Related Compounds

Ethyl 3-hydroxy-2-methylidene-4-oxopentanoate
CID 11206037
ethyl (2Z)-2-ethylidene-3-hydroxy-3-methyl-4-oxopentanoate
CID 11241071
Ethyl 3-ethyl-3-hydroxy-2-methylidene-4-oxopentanoate
CID 11310160
Ethyl 3-hydroxy-3-methyl-2-methylidene-4-oxohexanoate
CID 11321583
ethyl (2Z)-3-ethyl-2-ethylidene-3-hydroxy-4-oxopentanoate
CID 11321845
Ethyl 3-ethyl-3-hydroxy-2-methylidene-4-oxohexanoate
CID 11413234
Ethyl 3-hydroxy-3-methyl-2-methylidenepentanoate
CID 12118789
Methyl 3-hydroxy-3-methyl-2-methylidenepentanoate
CID 86150518
3-(2-Carboxyprop-2-enoxy)-3-ethyl-2-methylidenepentanoic acid
CID 87076991
3-Butoxy-3-ethyl-2-methylidenepentanoic acid
CID 87115747
3-Acetyloxy-3-methyl-2-methylidene-4-oxopentanoic acid
CID 87323059
3-Ethoxy-3-methyl-2-methylidenepentanoic acid
CID 87673083

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-methyl-2-methylidene-4-oxopentanoate?
The IUPAC name of ethyl 3-hydroxy-3-methyl-2-methylidene-4-oxopentanoate (CID 11816289) is ethyl 3-hydroxy-3-methyl-2-methylidene-4-oxopentanoate.
What is the SMILES notation for ethyl 3-hydroxy-3-methyl-2-methylidene-4-oxopentanoate?
The canonical SMILES for ethyl 3-hydroxy-3-methyl-2-methylidene-4-oxopentanoate is C=C(C(=O)OCC)C(C)(O)C(C)=O.
What is the InChIKey of ethyl 3-hydroxy-3-methyl-2-methylidene-4-oxopentanoate?
The InChIKey is QXEGFHVUYIXLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-5-13-8(11)6(2)9(4,12)7(3)10/h12H,2,5H2,1,3-4H3.
What are the key properties of ethyl 3-hydroxy-3-methyl-2-methylidene-4-oxopentanoate?
ethyl 3-hydroxy-3-methyl-2-methylidene-4-oxopentanoate has a molecular weight of 186.21 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-methyl-2-methylidene-4-oxopentanoate is sourced from PubChem (CID 11816289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).