propyl 3-acetylbenzoate

C12H14O3 — CID 153251461

IUPACpropyl 3-acetylbenzoate
SMILESCCCOC(=O)c1cccc(C(C)=O)c1
InChIInChI=1S/C12H14O3/c1-3-7-15-12(14)11-6-4-5-10(8-11)9(2)13/h4-6,8H,3,7H2,1-2H3
InChIKeyWTKKOVSIMMLVAC-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.46
Rot. Bonds4

About propyl 3-acetylbenzoate

propyl 3-acetylbenzoate (PubChem CID 153251461) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is propyl 3-acetylbenzoate.

Molecular Properties

Compound Namepropyl 3-acetylbenzoate
PubChem CID153251461
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Namepropyl 3-acetylbenzoate
SMILESCCCOC(=O)c1cccc(C(C)=O)c1
InChIInChI=1S/C12H14O3/c1-3-7-15-12(14)11-6-4-5-10(8-11)9(2)13/h4-6,8H,3,7H2,1-2H3
InChIKeyWTKKOVSIMMLVAC-UHFFFAOYSA-N
XLogP2.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-acetylbenzoate
CID 11298463
3-O-(2-methylprop-2-enyl) 1-O-propyl benzene-1,3-dicarboxylate
CID 91730802
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
3-O-propanoyl 1-O-propyl benzene-1,3-dicarboxylate
CID 175115088
propyl 3-(dipropylcarbamoyl)benzoate
CID 90989239
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
propyl 3-cyanobenzoate
CID 43389575
propyl 3-(methoxymethyl)benzoate
CID 78846700
diethyl benzene-1,3-dicarboxylate
CID 12491
3-O-(3,5-difluorophenyl) 1-O-propyl benzene-1,3-dicarboxylate
CID 91731173
propyl acetate;propyl benzoate
CID 123140515
butyl 3-carbamoylbenzoate
CID 112725414

Frequently Asked Questions

What is the IUPAC name of propyl 3-acetylbenzoate?
The IUPAC name of propyl 3-acetylbenzoate (CID 153251461) is propyl 3-acetylbenzoate.
What is the SMILES notation for propyl 3-acetylbenzoate?
The canonical SMILES for propyl 3-acetylbenzoate is CCCOC(=O)c1cccc(C(C)=O)c1.
What is the InChIKey of propyl 3-acetylbenzoate?
The InChIKey is WTKKOVSIMMLVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-3-7-15-12(14)11-6-4-5-10(8-11)9(2)13/h4-6,8H,3,7H2,1-2H3.
What are the key properties of propyl 3-acetylbenzoate?
propyl 3-acetylbenzoate has a molecular weight of 206.24 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-acetylbenzoate is sourced from PubChem (CID 153251461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).