ethyl 3-acetylbenzoate

C11H12O3 — CID 11298463

IUPACethyl 3-acetylbenzoate
SMILESCCOC(=O)c1cccc(C(C)=O)c1
InChIInChI=1S/C11H12O3/c1-3-14-11(13)10-6-4-5-9(7-10)8(2)12/h4-7H,3H2,1-2H3
InChIKeyKHTGDCLCPJJWEY-UHFFFAOYSA-N
MW192.21 g/mol
LogP2.07
Rot. Bonds3

About ethyl 3-acetylbenzoate

ethyl 3-acetylbenzoate (PubChem CID 11298463) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is ethyl 3-acetylbenzoate.

Molecular Properties

Compound Nameethyl 3-acetylbenzoate
PubChem CID11298463
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Nameethyl 3-acetylbenzoate
SMILESCCOC(=O)c1cccc(C(C)=O)c1
InChIInChI=1S/C11H12O3/c1-3-14-11(13)10-6-4-5-9(7-10)8(2)12/h4-7H,3H2,1-2H3
InChIKeyKHTGDCLCPJJWEY-UHFFFAOYSA-N
XLogP2.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl benzene-1,3-dicarboxylate
CID 12491
propyl 3-acetylbenzoate
CID 153251461
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-(hydrazinecarbonyl)benzoate
CID 131844336
ethyl 3-(1-hydroxy-3-oxobut-1-enyl)benzoate
CID 69381878
ethyl 3-(125I)iodobenzoate
CID 122674762
2-O-[2-(6-acetylnaphthalene-2-carbonyl)oxyethyl] 6-O-ethyl naphthalene-2,6-dicarboxylate
CID 67965026
ethyl 3-(aminomethyl)benzoate
CID 15079215
methyl 3-acetylbenzoate
CID 15094405
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
ethyl 2-(3-acetylphenoxy)pyridine-4-carboxylate
CID 71668879
ethyl 3-(3-oxobutanoylamino)benzoate
CID 18072873

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetylbenzoate?
The IUPAC name of ethyl 3-acetylbenzoate (CID 11298463) is ethyl 3-acetylbenzoate.
What is the SMILES notation for ethyl 3-acetylbenzoate?
The canonical SMILES for ethyl 3-acetylbenzoate is CCOC(=O)c1cccc(C(C)=O)c1.
What is the InChIKey of ethyl 3-acetylbenzoate?
The InChIKey is KHTGDCLCPJJWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-3-14-11(13)10-6-4-5-9(7-10)8(2)12/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 3-acetylbenzoate?
ethyl 3-acetylbenzoate has a molecular weight of 192.21 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetylbenzoate is sourced from PubChem (CID 11298463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).