ethyl 2-(2-oxoethylidene)pentanoate

C9H14O3 — CID 57030483

IUPACethyl 2-(2-oxoethylidene)pentanoate
SMILESCCCC(=CC=O)C(=O)OCC
InChIInChI=1S/C9H14O3/c1-3-5-8(6-7-10)9(11)12-4-2/h6-7H,3-5H2,1-2H3
InChIKeyONBNWCFQPVSMIN-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds5

About ethyl 2-(2-oxoethylidene)pentanoate

ethyl 2-(2-oxoethylidene)pentanoate (PubChem CID 57030483) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is ethyl 2-(2-oxoethylidene)pentanoate.

Molecular Properties

Compound Nameethyl 2-(2-oxoethylidene)pentanoate
PubChem CID57030483
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nameethyl 2-(2-oxoethylidene)pentanoate
SMILESCCCC(=CC=O)C(=O)OCC
InChIInChI=1S/C9H14O3/c1-3-5-8(6-7-10)9(11)12-4-2/h6-7H,3-5H2,1-2H3
InChIKeyONBNWCFQPVSMIN-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Methyl 2-propylpent-2-enoate
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CID 11768654
5,9-Dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
CID 126219

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-oxoethylidene)pentanoate?
The IUPAC name of ethyl 2-(2-oxoethylidene)pentanoate (CID 57030483) is ethyl 2-(2-oxoethylidene)pentanoate.
What is the SMILES notation for ethyl 2-(2-oxoethylidene)pentanoate?
The canonical SMILES for ethyl 2-(2-oxoethylidene)pentanoate is CCCC(=CC=O)C(=O)OCC.
What is the InChIKey of ethyl 2-(2-oxoethylidene)pentanoate?
The InChIKey is ONBNWCFQPVSMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-5-8(6-7-10)9(11)12-4-2/h6-7H,3-5H2,1-2H3.
What are the key properties of ethyl 2-(2-oxoethylidene)pentanoate?
ethyl 2-(2-oxoethylidene)pentanoate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-oxoethylidene)pentanoate is sourced from PubChem (CID 57030483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).