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

C8H12O4 — CID 11206037

IUPACethyl 3-hydroxy-2-methylidene-4-oxopentanoate
SMILESC=C(C(=O)OCC)C(O)C(C)=O
InChIInChI=1S/C8H12O4/c1-4-12-8(11)5(2)7(10)6(3)9/h7,10H,2,4H2,1,3H3
InChIKeyAFGCLMWHKFXVFJ-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.06
Rot. Bonds4

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

ethyl 3-hydroxy-2-methylidene-4-oxopentanoate (PubChem CID 11206037) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-methylidene-4-oxopentanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-methylidene-4-oxopentanoate
PubChem CID11206037
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Nameethyl 3-hydroxy-2-methylidene-4-oxopentanoate
SMILESC=C(C(=O)OCC)C(O)C(C)=O
InChIInChI=1S/C8H12O4/c1-4-12-8(11)5(2)7(10)6(3)9/h7,10H,2,4H2,1,3H3
InChIKeyAFGCLMWHKFXVFJ-UHFFFAOYSA-N
XLogP0.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.06
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-2-methylidene-4-oxopentanoate?
The IUPAC name of ethyl 3-hydroxy-2-methylidene-4-oxopentanoate (CID 11206037) is ethyl 3-hydroxy-2-methylidene-4-oxopentanoate.
What is the SMILES notation for ethyl 3-hydroxy-2-methylidene-4-oxopentanoate?
The canonical SMILES for ethyl 3-hydroxy-2-methylidene-4-oxopentanoate is C=C(C(=O)OCC)C(O)C(C)=O.
What is the InChIKey of ethyl 3-hydroxy-2-methylidene-4-oxopentanoate?
The InChIKey is AFGCLMWHKFXVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-12-8(11)5(2)7(10)6(3)9/h7,10H,2,4H2,1,3H3.
What are the key properties of ethyl 3-hydroxy-2-methylidene-4-oxopentanoate?
ethyl 3-hydroxy-2-methylidene-4-oxopentanoate has a molecular weight of 172.18 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-methylidene-4-oxopentanoate is sourced from PubChem (CID 11206037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).