ethyl 2-(oxomethylidene)pentanoate

C8H12O3 — CID 141122894

IUPACethyl 2-(oxomethylidene)pentanoate
SMILESCCCC(=C=O)C(=O)OCC
InChIInChI=1S/C8H12O3/c1-3-5-7(6-9)8(10)11-4-2/h3-5H2,1-2H3
InChIKeyZJINYUIXQGZBNM-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.11
Rot. Bonds4

About ethyl 2-(oxomethylidene)pentanoate

ethyl 2-(oxomethylidene)pentanoate (PubChem CID 141122894) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is ethyl 2-(oxomethylidene)pentanoate.

Molecular Properties

Compound Nameethyl 2-(oxomethylidene)pentanoate
PubChem CID141122894
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Nameethyl 2-(oxomethylidene)pentanoate
SMILESCCCC(=C=O)C(=O)OCC
InChIInChI=1S/C8H12O3/c1-3-5-7(6-9)8(10)11-4-2/h3-5H2,1-2H3
InChIKeyZJINYUIXQGZBNM-UHFFFAOYSA-N
XLogP1.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-chloro-2-(oxomethylidene)butanoate
CID 171474965
ethyl 2-methyl-3-oxoprop-2-enoate
CID 15062324
ethyl 2-sulfanylidenepentanoate
CID 155729292
CID 159370772
CID 159370772
diethyl 2-ethyl-3-propylbut-2-enedioate
CID 123725438
ethyl (1,2-13C2)butanoate
CID 157463359
ethyl butanoate
CID 7762
ethyl 3-amino-2-methylhex-2-enoate
CID 173097015
ethyl 2-butylhepta-2,3-dienoate
CID 134898007
1-O-ethyl 2-O-propyl oxalate
CID 6420312
ethyl (Z)-3-fluoro-2-propylhex-2-enoate
CID 102044202
2-(oxomethylidene)hexanoic acid
CID 54172155

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(oxomethylidene)pentanoate?
The IUPAC name of ethyl 2-(oxomethylidene)pentanoate (CID 141122894) is ethyl 2-(oxomethylidene)pentanoate.
What is the SMILES notation for ethyl 2-(oxomethylidene)pentanoate?
The canonical SMILES for ethyl 2-(oxomethylidene)pentanoate is CCCC(=C=O)C(=O)OCC.
What is the InChIKey of ethyl 2-(oxomethylidene)pentanoate?
The InChIKey is ZJINYUIXQGZBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-5-7(6-9)8(10)11-4-2/h3-5H2,1-2H3.
What are the key properties of ethyl 2-(oxomethylidene)pentanoate?
ethyl 2-(oxomethylidene)pentanoate has a molecular weight of 156.18 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(oxomethylidene)pentanoate is sourced from PubChem (CID 141122894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).