2-phenoxyethyl 2-oxobutanoate

C12H14O4 — CID 71400908

IUPAC2-phenoxyethyl 2-oxobutanoate
SMILESCCC(=O)C(=O)OCCOc1ccccc1
InChIInChI=1S/C12H14O4/c1-2-11(13)12(14)16-9-8-15-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyKZTUFJMTKNFKIJ-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.59
Rot. Bonds6

About 2-phenoxyethyl 2-oxobutanoate

2-phenoxyethyl 2-oxobutanoate (PubChem CID 71400908) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-phenoxyethyl 2-oxobutanoate.

Molecular Properties

Compound Name2-phenoxyethyl 2-oxobutanoate
PubChem CID71400908
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2-phenoxyethyl 2-oxobutanoate
SMILESCCC(=O)C(=O)OCCOc1ccccc1
InChIInChI=1S/C12H14O4/c1-2-11(13)12(14)16-9-8-15-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyKZTUFJMTKNFKIJ-UHFFFAOYSA-N
XLogP1.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-phenoxyethyl pentadecanoate
CID 21424175
2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 21252575
2-phenoxyethyl undecanoate
CID 54508523
butane;3-oxo-3-(2-phenoxyethoxy)propanoic acid
CID 70425950
2-phenoxyethyl (E)-2-methyl-5-phenoxypent-2-enoate
CID 176610982
2-phenoxyethyl 2-aminoacetate
CID 61302270
2-phenoxyethyl 2-aminopropanoate
CID 61301873
propyl 3-phenoxypropanoate
CID 43389568
methyl 2-(2-phenoxyethoxy)prop-2-enoate
CID 174353972
bis(2-phenoxyethyl) cyclohexane-1,4-dicarboxylate
CID 71382770
ethyl 3-phenoxypropanoate;hydrochloride
CID 172712926
2-(2-phenoxyethoxy)ethyl octadecanoate
CID 18459535

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2-oxobutanoate?
The IUPAC name of 2-phenoxyethyl 2-oxobutanoate (CID 71400908) is 2-phenoxyethyl 2-oxobutanoate.
What is the SMILES notation for 2-phenoxyethyl 2-oxobutanoate?
The canonical SMILES for 2-phenoxyethyl 2-oxobutanoate is CCC(=O)C(=O)OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl 2-oxobutanoate?
The InChIKey is KZTUFJMTKNFKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-2-11(13)12(14)16-9-8-15-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3.
What are the key properties of 2-phenoxyethyl 2-oxobutanoate?
2-phenoxyethyl 2-oxobutanoate has a molecular weight of 222.24 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 2-oxobutanoate is sourced from PubChem (CID 71400908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).