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

C9H14O3 — CID 19867623

IUPACethyl 4-methyl-2-methylidene-3-oxopentanoate
SMILESC=C(C(=O)OCC)C(=O)C(C)C
InChIInChI=1S/C9H14O3/c1-5-12-9(11)7(4)8(10)6(2)3/h6H,4-5H2,1-3H3
InChIKeyQWFHMSBZTCGJNC-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.33
Rot. Bonds4

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

ethyl 4-methyl-2-methylidene-3-oxopentanoate (PubChem CID 19867623) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl 4-methyl-2-methylidene-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 4-methyl-2-methylidene-3-oxopentanoate
PubChem CID19867623
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl 4-methyl-2-methylidene-3-oxopentanoate
SMILESC=C(C(=O)OCC)C(=O)C(C)C
InChIInChI=1S/C9H14O3/c1-5-12-9(11)7(4)8(10)6(2)3/h6H,4-5H2,1-3H3
InChIKeyQWFHMSBZTCGJNC-UHFFFAOYSA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-methylidene-3-oxopentanoate?
The IUPAC name of ethyl 4-methyl-2-methylidene-3-oxopentanoate (CID 19867623) is ethyl 4-methyl-2-methylidene-3-oxopentanoate.
What is the SMILES notation for ethyl 4-methyl-2-methylidene-3-oxopentanoate?
The canonical SMILES for ethyl 4-methyl-2-methylidene-3-oxopentanoate is C=C(C(=O)OCC)C(=O)C(C)C.
What is the InChIKey of ethyl 4-methyl-2-methylidene-3-oxopentanoate?
The InChIKey is QWFHMSBZTCGJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-5-12-9(11)7(4)8(10)6(2)3/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 4-methyl-2-methylidene-3-oxopentanoate?
ethyl 4-methyl-2-methylidene-3-oxopentanoate has a molecular weight of 170.21 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-methylidene-3-oxopentanoate is sourced from PubChem (CID 19867623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).