5-acetyloxy-2-formylbenzoic acid

C10H8O5 — CID 23035901

IUPAC5-acetyloxy-2-formylbenzoic acid
SMILESCC(=O)Oc1ccc(C=O)c(C(=O)O)c1
InChIInChI=1S/C10H8O5/c1-6(12)15-8-3-2-7(5-11)9(4-8)10(13)14/h2-5H,1H3,(H,13,14)
InChIKeyDXARSNLQHOILGV-UHFFFAOYSA-N
MW208.17 g/mol
LogP1.12
Rot. Bonds3

About 5-acetyloxy-2-formylbenzoic acid

5-acetyloxy-2-formylbenzoic acid (PubChem CID 23035901) has the molecular formula C10H8O5 and a molecular weight of 208.17 g/mol. Its IUPAC name is 5-acetyloxy-2-formylbenzoic acid.

Molecular Properties

Compound Name5-acetyloxy-2-formylbenzoic acid
PubChem CID23035901
Molecular FormulaC10H8O5
Molecular Weight208.17 g/mol
Exact Mass208.04
IUPAC Name5-acetyloxy-2-formylbenzoic acid
SMILESCC(=O)Oc1ccc(C=O)c(C(=O)O)c1
InChIInChI=1S/C10H8O5/c1-6(12)15-8-3-2-7(5-11)9(4-8)10(13)14/h2-5H,1H3,(H,13,14)
InChIKeyDXARSNLQHOILGV-UHFFFAOYSA-N
XLogP1.12
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;(4-formyl-3-hydroxyphenyl) acetate
CID 87581863
2,5-diacetyloxy-3-formylbenzoic acid
CID 166732059
(4-formyl-3-methoxyphenyl) acetate
CID 22633336
2-(2-formyl-5-methoxyphenyl)-2-oxoacetic acid
CID 117297040
benzene;[3-[(2,6-dimethylphenoxy)methyl]-4-formylphenyl] acetate
CID 87367032
(4-formylphenyl) 2,5-diacetyloxybenzoate
CID 11624300
(3-formyl-2H-indazol-5-yl) acetate
CID 86682047
(3-acetyl-4-acetyloxyphenyl) acetate
CID 12746015
(4-formyl-3-methylphenyl) ethaneperoxoate
CID 158707388
(4-ethenyl-3-hydroxyphenyl) acetate
CID 130034523
3-(2,5-diacetyloxyphenyl)but-2-enoic acid
CID 135121474
(4-formyl-2-oxo-1H-quinolin-7-yl) acetate
CID 12062161

Frequently Asked Questions

What is the IUPAC name of 5-acetyloxy-2-formylbenzoic acid?
The IUPAC name of 5-acetyloxy-2-formylbenzoic acid (CID 23035901) is 5-acetyloxy-2-formylbenzoic acid.
What is the SMILES notation for 5-acetyloxy-2-formylbenzoic acid?
The canonical SMILES for 5-acetyloxy-2-formylbenzoic acid is CC(=O)Oc1ccc(C=O)c(C(=O)O)c1.
What is the InChIKey of 5-acetyloxy-2-formylbenzoic acid?
The InChIKey is DXARSNLQHOILGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O5/c1-6(12)15-8-3-2-7(5-11)9(4-8)10(13)14/h2-5H,1H3,(H,13,14).
What are the key properties of 5-acetyloxy-2-formylbenzoic acid?
5-acetyloxy-2-formylbenzoic acid has a molecular weight of 208.17 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyloxy-2-formylbenzoic acid is sourced from PubChem (CID 23035901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).