2,5-diacetyloxy-3-formylbenzoic acid

C12H10O7 — CID 166732059

IUPAC2,5-diacetyloxy-3-formylbenzoic acid
SMILESCC(=O)Oc1cc(C=O)c(OC(C)=O)c(C(=O)O)c1
InChIInChI=1S/C12H10O7/c1-6(14)18-9-3-8(5-13)11(19-7(2)15)10(4-9)12(16)17/h3-5H,1-2H3,(H,16,17)
InChIKeyZUYLORUNDZNJRS-UHFFFAOYSA-N
MW266.20 g/mol
LogP1.05
Rot. Bonds4

About 2,5-diacetyloxy-3-formylbenzoic acid

2,5-diacetyloxy-3-formylbenzoic acid (PubChem CID 166732059) has the molecular formula C12H10O7 and a molecular weight of 266.20 g/mol. Its IUPAC name is 2,5-diacetyloxy-3-formylbenzoic acid.

Molecular Properties

Compound Name2,5-diacetyloxy-3-formylbenzoic acid
PubChem CID166732059
Molecular FormulaC12H10O7
Molecular Weight266.20 g/mol
Exact Mass266.04
IUPAC Name2,5-diacetyloxy-3-formylbenzoic acid
SMILESCC(=O)Oc1cc(C=O)c(OC(C)=O)c(C(=O)O)c1
InChIInChI=1S/C12H10O7/c1-6(14)18-9-3-8(5-13)11(19-7(2)15)10(4-9)12(16)17/h3-5H,1-2H3,(H,16,17)
InChIKeyZUYLORUNDZNJRS-UHFFFAOYSA-N
XLogP1.05
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.20
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,5-diacetyloxy-3-formylbenzoate
CID 156852315
5-acetyloxy-2-formylbenzoic acid
CID 23035901
2,5-diacetyloxy-3-hexa-2,4-dienylbenzoic acid
CID 173437346
2-acetyloxy-3,5-dimethylbenzoic acid
CID 50883231
methyl 2,5-diacetyloxy-3-methylbenzoate
CID 156852348
acetic acid;(4-formyl-3-hydroxyphenyl) acetate
CID 87581863
(3,4,5-triacetyloxyphenyl) acetate
CID 15689628
CID 67900504
CID 67900504
(4-formyl-3-methoxyphenyl) acetate
CID 22633336
(4-formyl-2-oxo-1H-quinolin-7-yl) acetate
CID 12062161
2-acetyloxy-3-chloro-4,5-dimethylbenzoic acid
CID 50882921
2-acetyloxy-3,5-ditert-butylbenzoic acid
CID 15219417

Frequently Asked Questions

What is the IUPAC name of 2,5-diacetyloxy-3-formylbenzoic acid?
The IUPAC name of 2,5-diacetyloxy-3-formylbenzoic acid (CID 166732059) is 2,5-diacetyloxy-3-formylbenzoic acid.
What is the SMILES notation for 2,5-diacetyloxy-3-formylbenzoic acid?
The canonical SMILES for 2,5-diacetyloxy-3-formylbenzoic acid is CC(=O)Oc1cc(C=O)c(OC(C)=O)c(C(=O)O)c1.
What is the InChIKey of 2,5-diacetyloxy-3-formylbenzoic acid?
The InChIKey is ZUYLORUNDZNJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O7/c1-6(14)18-9-3-8(5-13)11(19-7(2)15)10(4-9)12(16)17/h3-5H,1-2H3,(H,16,17).
What are the key properties of 2,5-diacetyloxy-3-formylbenzoic acid?
2,5-diacetyloxy-3-formylbenzoic acid has a molecular weight of 266.20 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diacetyloxy-3-formylbenzoic acid is sourced from PubChem (CID 166732059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).