ethyl 2-(3-acetylphenyl)-2-ethoxyacetate

C14H18O4 — CID 174723952

IUPACethyl 2-(3-acetylphenyl)-2-ethoxyacetate
SMILESCCOC(=O)C(OCC)c1cccc(C(C)=O)c1
InChIInChI=1S/C14H18O4/c1-4-17-13(14(16)18-5-2)12-8-6-7-11(9-12)10(3)15/h6-9,13H,4-5H2,1-3H3
InChIKeyYQQAIQGKXNYOIW-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.53
Rot. Bonds6

About ethyl 2-(3-acetylphenyl)-2-ethoxyacetate

ethyl 2-(3-acetylphenyl)-2-ethoxyacetate (PubChem CID 174723952) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is ethyl 2-(3-acetylphenyl)-2-ethoxyacetate.

Molecular Properties

Compound Nameethyl 2-(3-acetylphenyl)-2-ethoxyacetate
PubChem CID174723952
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nameethyl 2-(3-acetylphenyl)-2-ethoxyacetate
SMILESCCOC(=O)C(OCC)c1cccc(C(C)=O)c1
InChIInChI=1S/C14H18O4/c1-4-17-13(14(16)18-5-2)12-8-6-7-11(9-12)10(3)15/h6-9,13H,4-5H2,1-3H3
InChIKeyYQQAIQGKXNYOIW-UHFFFAOYSA-N
XLogP2.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-acetylbenzoate
CID 11298463
ethyl 2-(3-prop-1-en-2-ylphenyl)propanoate
CID 68528619
ethyl 2-(4-bromophenyl)-2-ethoxyacetate
CID 12714669
1-(3-chlorophenyl)-1-ethoxypropan-2-one
CID 83225095
1-(3-butylsulfanylphenyl)ethanone
CID 64663308
ethyl (2S)-2-[(1S)-2-ethoxy-2-oxo-1-phenylethoxy]-2-phenylacetate
CID 129391195
2-ethoxy-1,2-diphenylethanone;propane
CID 174923231
propyl 3-acetylbenzoate
CID 153251461
1-(3-acetylphenyl)ethyl acetate
CID 155934907
ethyl 2-(2,2-difluoroethoxy)-2-phenylacetate
CID 106676848
2-ethoxy-2-(3-fluorophenyl)acetic acid
CID 68560749
1-[3-(3,3-diethoxyprop-1-ynyl)phenyl]ethanone
CID 86080174

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-acetylphenyl)-2-ethoxyacetate?
The IUPAC name of ethyl 2-(3-acetylphenyl)-2-ethoxyacetate (CID 174723952) is ethyl 2-(3-acetylphenyl)-2-ethoxyacetate.
What is the SMILES notation for ethyl 2-(3-acetylphenyl)-2-ethoxyacetate?
The canonical SMILES for ethyl 2-(3-acetylphenyl)-2-ethoxyacetate is CCOC(=O)C(OCC)c1cccc(C(C)=O)c1.
What is the InChIKey of ethyl 2-(3-acetylphenyl)-2-ethoxyacetate?
The InChIKey is YQQAIQGKXNYOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-4-17-13(14(16)18-5-2)12-8-6-7-11(9-12)10(3)15/h6-9,13H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(3-acetylphenyl)-2-ethoxyacetate?
ethyl 2-(3-acetylphenyl)-2-ethoxyacetate has a molecular weight of 250.29 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-acetylphenyl)-2-ethoxyacetate is sourced from PubChem (CID 174723952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).