ethyl (2Z)-2-ethylidene-3-oxopentanoate

C9H14O3 — CID 58198751

IUPACethyl (2Z)-2-ethylidene-3-oxopentanoate
SMILESC/C=C(/C(=O)CC)C(=O)OCC
InChIInChI=1S/C9H14O3/c1-4-7(8(10)5-2)9(11)12-6-3/h4H,5-6H2,1-3H3/b7-4-
InChIKeySWUTVUWNJRNVLI-DAXSKMNVSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds4

About ethyl (2Z)-2-ethylidene-3-oxopentanoate

ethyl (2Z)-2-ethylidene-3-oxopentanoate (PubChem CID 58198751) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl (2Z)-2-ethylidene-3-oxopentanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-ethylidene-3-oxopentanoate
PubChem CID58198751
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl (2Z)-2-ethylidene-3-oxopentanoate
SMILESC/C=C(/C(=O)CC)C(=O)OCC
InChIInChI=1S/C9H14O3/c1-4-7(8(10)5-2)9(11)12-6-3/h4H,5-6H2,1-3H3/b7-4-
InChIKeySWUTVUWNJRNVLI-DAXSKMNVSA-N
XLogP1.47
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 ≤ 51.47
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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Related Compounds

acetylene;diethyl 2-ethylidenepropanedioate
CID 90822746
ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate
CID 10774397
diethyl 2-ethylidene-3-oxobutanedioate
CID 123295779
ethyl 2-(2-bromoacetyl)pent-2-enoate
CID 54454296
diethyl 2-(methoxymethylidene)propanedioate
CID 3016162
diethyl 2-(3-methylbut-2-enylidene)propanedioate
CID 10987948
CID 159370772
CID 159370772
sodium tetraethyl prop-1-ene-1,1,3,3-tetracarboxylate
CID 4116880
ethyl (2E)-2-(hydroxymethylidene)-3-oxobutanoate
CID 11073689
potassium 2-ethoxy-2-oxoacetate
CID 23678856
sodium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-2-enoate
CID 175971019
diethyl 2-(2-nitroethylidene)propanedioate
CID 174558606

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-ethylidene-3-oxopentanoate?
The IUPAC name of ethyl (2Z)-2-ethylidene-3-oxopentanoate (CID 58198751) is ethyl (2Z)-2-ethylidene-3-oxopentanoate.
What is the SMILES notation for ethyl (2Z)-2-ethylidene-3-oxopentanoate?
The canonical SMILES for ethyl (2Z)-2-ethylidene-3-oxopentanoate is C/C=C(/C(=O)CC)C(=O)OCC.
What is the InChIKey of ethyl (2Z)-2-ethylidene-3-oxopentanoate?
The InChIKey is SWUTVUWNJRNVLI-DAXSKMNVSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-7(8(10)5-2)9(11)12-6-3/h4H,5-6H2,1-3H3/b7-4-.
What are the key properties of ethyl (2Z)-2-ethylidene-3-oxopentanoate?
ethyl (2Z)-2-ethylidene-3-oxopentanoate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-ethylidene-3-oxopentanoate is sourced from PubChem (CID 58198751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).