4-(1-acetyloxyethyl)benzoic acid

C11H12O4 — CID 57306237

IUPAC4-(1-acetyloxyethyl)benzoic acid
SMILESCC(=O)OC(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H12O4/c1-7(15-8(2)12)9-3-5-10(6-4-9)11(13)14/h3-7H,1-2H3,(H,13,14)
InChIKeyNFZBZPGPMUYFQS-UHFFFAOYSA-N
MW208.21 g/mol
LogP2.01
Rot. Bonds3

About 4-(1-acetyloxyethyl)benzoic acid

4-(1-acetyloxyethyl)benzoic acid (PubChem CID 57306237) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 4-(1-acetyloxyethyl)benzoic acid.

Molecular Properties

Compound Name4-(1-acetyloxyethyl)benzoic acid
PubChem CID57306237
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name4-(1-acetyloxyethyl)benzoic acid
SMILESCC(=O)OC(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H12O4/c1-7(15-8(2)12)9-3-5-10(6-4-9)11(13)14/h3-7H,1-2H3,(H,13,14)
InChIKeyNFZBZPGPMUYFQS-UHFFFAOYSA-N
XLogP2.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-1-(4-acetylphenyl)ethyl] acetate
CID 71348999
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
1-(4-fluorophenyl)ethyl acetate
CID 11286838
[(1S)-1-(4-fluorophenyl)ethyl] acetate
CID 11194691
[(1R)-1-(4-bromophenyl)ethyl] acetate
CID 11770642
4-[(1S)-1-phenylethoxy]carbonylbenzoic acid
CID 139796001
[chloro(phenyl)methyl] 4-(1-acetyloxyethyl)benzoate
CID 139687609
1-(4-methylsulfonylphenyl)ethyl acetate
CID 174500289
[(1R)-1-[4-[4-[(1S)-1-hydroxyethyl]phenyl]phenyl]ethyl] acetate
CID 10334074
4-[4-[1-[(2S)-2-methylbutanoyl]oxyethyl]phenyl]benzoic acid
CID 14675905
1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]ethyl acetate
CID 87975646
4-(1-decanoyloxyethyl)benzoic acid
CID 14675895

Frequently Asked Questions

What is the IUPAC name of 4-(1-acetyloxyethyl)benzoic acid?
The IUPAC name of 4-(1-acetyloxyethyl)benzoic acid (CID 57306237) is 4-(1-acetyloxyethyl)benzoic acid.
What is the SMILES notation for 4-(1-acetyloxyethyl)benzoic acid?
The canonical SMILES for 4-(1-acetyloxyethyl)benzoic acid is CC(=O)OC(C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(1-acetyloxyethyl)benzoic acid?
The InChIKey is NFZBZPGPMUYFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-7(15-8(2)12)9-3-5-10(6-4-9)11(13)14/h3-7H,1-2H3,(H,13,14).
What are the key properties of 4-(1-acetyloxyethyl)benzoic acid?
4-(1-acetyloxyethyl)benzoic acid has a molecular weight of 208.21 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-acetyloxyethyl)benzoic acid is sourced from PubChem (CID 57306237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).