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

C10H16O4 — CID 11321583

IUPACethyl 3-hydroxy-3-methyl-2-methylidene-4-oxohexanoate
SMILESC=C(C(=O)OCC)C(C)(O)C(=O)CC
InChIInChI=1S/C10H16O4/c1-5-8(11)10(4,13)7(3)9(12)14-6-2/h13H,3,5-6H2,1-2,4H3
InChIKeyTZTSWEDZDQANLO-UHFFFAOYSA-N
MW200.23 g/mol
LogP0.84
Rot. Bonds5

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

ethyl 3-hydroxy-3-methyl-2-methylidene-4-oxohexanoate (PubChem CID 11321583) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-methyl-2-methylidene-4-oxohexanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-methyl-2-methylidene-4-oxohexanoate
PubChem CID11321583
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl 3-hydroxy-3-methyl-2-methylidene-4-oxohexanoate
SMILESC=C(C(=O)OCC)C(C)(O)C(=O)CC
InChIInChI=1S/C10H16O4/c1-5-8(11)10(4,13)7(3)9(12)14-6-2/h13H,3,5-6H2,1-2,4H3
InChIKeyTZTSWEDZDQANLO-UHFFFAOYSA-N
XLogP0.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.84
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 3-hydroxy-3-methyl-2-methylidene-4-oxohexanoate?
The IUPAC name of ethyl 3-hydroxy-3-methyl-2-methylidene-4-oxohexanoate (CID 11321583) is ethyl 3-hydroxy-3-methyl-2-methylidene-4-oxohexanoate.
What is the SMILES notation for ethyl 3-hydroxy-3-methyl-2-methylidene-4-oxohexanoate?
The canonical SMILES for ethyl 3-hydroxy-3-methyl-2-methylidene-4-oxohexanoate is C=C(C(=O)OCC)C(C)(O)C(=O)CC.
What is the InChIKey of ethyl 3-hydroxy-3-methyl-2-methylidene-4-oxohexanoate?
The InChIKey is TZTSWEDZDQANLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-8(11)10(4,13)7(3)9(12)14-6-2/h13H,3,5-6H2,1-2,4H3.
What are the key properties of ethyl 3-hydroxy-3-methyl-2-methylidene-4-oxohexanoate?
ethyl 3-hydroxy-3-methyl-2-methylidene-4-oxohexanoate has a molecular weight of 200.23 g/mol, XLogP of 0.84, 5 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-oxohexanoate is sourced from PubChem (CID 11321583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).