2-acetyloxybenzoic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate

C16H23NO7 — CID 66976703

IUPAC2-acetyloxybenzoic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate
SMILESCC(=O)Oc1ccccc1C(=O)O.C[N+](C)(C)C[C@H](O)CC(=O)[O-]
InChIInChI=1S/C9H8O4.C7H15NO3/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;1-8(2,3)5-6(9)4-7(10)11/h2-5H,1H3,(H,11,12);6,9H,4-5H2,1-3H3/t;6-/m.1/s1
InChIKeyYZDLVICYYULVOV-FCXZQVPUSA-N
MW341.36 g/mol
LogP-0.50
Rot. Bonds6

About 2-acetyloxybenzoic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate

2-acetyloxybenzoic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate (PubChem CID 66976703) has the molecular formula C16H23NO7 and a molecular weight of 341.36 g/mol. Its IUPAC name is 2-acetyloxybenzoic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name2-acetyloxybenzoic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate
PubChem CID66976703
Molecular FormulaC16H23NO7
Molecular Weight341.36 g/mol
Exact Mass341.15
IUPAC Name2-acetyloxybenzoic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate
SMILESCC(=O)Oc1ccccc1C(=O)O.C[N+](C)(C)C[C@H](O)CC(=O)[O-]
InChIInChI=1S/C9H8O4.C7H15NO3/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;1-8(2,3)5-6(9)4-7(10)11/h2-5H,1H3,(H,11,12);6,9H,4-5H2,1-3H3/t;6-/m.1/s1
InChIKeyYZDLVICYYULVOV-FCXZQVPUSA-N
XLogP-0.50
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-acetyloxybenzoic acid;ethene
CID 67877309
dipotassium;2-acetyloxybenzoate;2-acetyloxybenzoic acid;hydrogen carbonate
CID 21285853
2-acetyloxybenzoic acid;azane;ethanol;hydrate
CID 174981083
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
2-acetyloxybenzoic acid;2-aminoacetic acid;2-hydroxyethyl(trimethyl)azanium
CID 121364923
2-acetyloxybenzoic acid;(E)-but-2-enedioic acid
CID 135328306
2-acetyloxybenzoic acid;1,3-dinitrooxypropan-2-yl nitrate
CID 87410519
formyl chloride;3-hydroxy-4-(trimethylazaniumyl)butanoate;toluene
CID 174781417
CID 67770189
CID 67770189
CID 67784645
CID 67784645
sodium;2-acetyloxybenzoate;carbonic acid
CID 66790092

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxybenzoic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 2-acetyloxybenzoic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate (CID 66976703) is 2-acetyloxybenzoic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 2-acetyloxybenzoic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 2-acetyloxybenzoic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate is CC(=O)Oc1ccccc1C(=O)O.C[N+](C)(C)C[C@H](O)CC(=O)[O-].
What is the InChIKey of 2-acetyloxybenzoic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is YZDLVICYYULVOV-FCXZQVPUSA-N. The full InChI is InChI=1S/C9H8O4.C7H15NO3/c1-6(10)13-8-5-3-2-4-7(8)9(11)12;1-8(2,3)5-6(9)4-7(10)11/h2-5H,1H3,(H,11,12);6,9H,4-5H2,1-3H3/t;6-/m.1/s1.
What are the key properties of 2-acetyloxybenzoic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate?
2-acetyloxybenzoic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 341.36 g/mol, XLogP of -0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxybenzoic acid;(3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 66976703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).