ethyl 2-[2-(3-oxobutyl)phenyl]acetate

C14H18O3 — CID 101402561

IUPACethyl 2-[2-(3-oxobutyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1CCC(C)=O
InChIInChI=1S/C14H18O3/c1-3-17-14(16)10-13-7-5-4-6-12(13)9-8-11(2)15/h4-7H,3,8-10H2,1-2H3
InChIKeyHOIVGKWYLXPDLA-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.31
Rot. Bonds6

About ethyl 2-[2-(3-oxobutyl)phenyl]acetate

ethyl 2-[2-(3-oxobutyl)phenyl]acetate (PubChem CID 101402561) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is ethyl 2-[2-(3-oxobutyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-oxobutyl)phenyl]acetate
PubChem CID101402561
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nameethyl 2-[2-(3-oxobutyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccccc1CCC(C)=O
InChIInChI=1S/C14H18O3/c1-3-17-14(16)10-13-7-5-4-6-12(13)9-8-11(2)15/h4-7H,3,8-10H2,1-2H3
InChIKeyHOIVGKWYLXPDLA-UHFFFAOYSA-N
XLogP2.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(2-ethylphenyl)acetate
CID 45489731
ethyl 2-[2-(2-bromoethyl)phenyl]acetate
CID 174487319
ethyl 2-[2-(chloromethyl)phenyl]acetate
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ethyl 2-[2-(2-oxo-2-propoxyethyl)phenyl]acetate
CID 140674199
ethane;ethyl 2-(2-hydroxyphenyl)acetate
CID 153350759
ethyl 2-[2-(2-methylpropyl)phenyl]acetate
CID 105476130
ethyl (Z)-3-[2-(3-oxobutyl)phenyl]prop-2-enoate
CID 101402562
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CID 11367771
ethyl 3-[2-(1,1-difluoroethyl)phenyl]propanoate
CID 134444752
ethyl 3-[2-(2-hydroxyphenyl)phenyl]propanoate
CID 67626781
ethyl 6-(2-methylphenyl)-4-oxohexanoate
CID 63900705
ethyl 2-phenylacetate
CID 7590

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-oxobutyl)phenyl]acetate?
The IUPAC name of ethyl 2-[2-(3-oxobutyl)phenyl]acetate (CID 101402561) is ethyl 2-[2-(3-oxobutyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-(3-oxobutyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-(3-oxobutyl)phenyl]acetate is CCOC(=O)Cc1ccccc1CCC(C)=O.
What is the InChIKey of ethyl 2-[2-(3-oxobutyl)phenyl]acetate?
The InChIKey is HOIVGKWYLXPDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-17-14(16)10-13-7-5-4-6-12(13)9-8-11(2)15/h4-7H,3,8-10H2,1-2H3.
What are the key properties of ethyl 2-[2-(3-oxobutyl)phenyl]acetate?
ethyl 2-[2-(3-oxobutyl)phenyl]acetate has a molecular weight of 234.29 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-oxobutyl)phenyl]acetate is sourced from PubChem (CID 101402561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).