ethyl (2E)-2-(ethoxymethylidene)butanoate

C9H16O3 — CID 88955284

IUPACethyl (2E)-2-(ethoxymethylidene)butanoate
SMILESCCO/C=C(\CC)C(=O)OCC
InChIInChI=1S/C9H16O3/c1-4-8(7-11-5-2)9(10)12-6-3/h7H,4-6H2,1-3H3/b8-7+
InChIKeyZWQSAEUVDIMHLY-BQYQJAHWSA-N
MW172.22 g/mol
LogP1.88
Rot. Bonds5

About ethyl (2E)-2-(ethoxymethylidene)butanoate

ethyl (2E)-2-(ethoxymethylidene)butanoate (PubChem CID 88955284) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is ethyl (2E)-2-(ethoxymethylidene)butanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(ethoxymethylidene)butanoate
PubChem CID88955284
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Nameethyl (2E)-2-(ethoxymethylidene)butanoate
SMILESCCO/C=C(\CC)C(=O)OCC
InChIInChI=1S/C9H16O3/c1-4-8(7-11-5-2)9(10)12-6-3/h7H,4-6H2,1-3H3/b8-7+
InChIKeyZWQSAEUVDIMHLY-BQYQJAHWSA-N
XLogP1.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-(aminomethyl)-3-ethoxyprop-2-enoate
CID 142510711
ethyl 2-(methoxymethylidene)butanoate
CID 71389545
ethyl (2Z)-2-(methoxymethylidene)butanoate
CID 87267984
ethyl 2-(ethoxymethylidene)-4-oxobutanoate
CID 174567833
ethyl 2-(ethoxymethylidene)-4-methylpentanoate
CID 154330552
diethyl 2-(ethoxymethylidene)pentanedioate
CID 141443037
ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate
CID 10774397
ethyl 3-ethoxy-2-(propanoylcarbamoyl)prop-2-enoate
CID 3399368
diethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate
CID 158311966
(3E)-3-(ethoxymethylidene)-1,1,1-trifluoropentan-2-one
CID 11665576
ethyl 2-ethyl-5-oxohex-2-enoate
CID 71391359
ethyl (E)-2-ethyl-4,4,4-trifluorobut-2-enoate
CID 10821704

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(ethoxymethylidene)butanoate?
The IUPAC name of ethyl (2E)-2-(ethoxymethylidene)butanoate (CID 88955284) is ethyl (2E)-2-(ethoxymethylidene)butanoate.
What is the SMILES notation for ethyl (2E)-2-(ethoxymethylidene)butanoate?
The canonical SMILES for ethyl (2E)-2-(ethoxymethylidene)butanoate is CCO/C=C(\CC)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-(ethoxymethylidene)butanoate?
The InChIKey is ZWQSAEUVDIMHLY-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-8(7-11-5-2)9(10)12-6-3/h7H,4-6H2,1-3H3/b8-7+.
What are the key properties of ethyl (2E)-2-(ethoxymethylidene)butanoate?
ethyl (2E)-2-(ethoxymethylidene)butanoate has a molecular weight of 172.22 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(ethoxymethylidene)butanoate is sourced from PubChem (CID 88955284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).