2-(2-acetyloxybenzoyl)oxybenzoic acid

C16H12O6 — CID 10745

IUPAC2-(2-acetyloxybenzoyl)oxybenzoic acid
SMILESCC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C16H12O6/c1-10(17)21-14-9-5-3-7-12(14)16(20)22-13-8-4-2-6-11(13)15(18)19/h2-9H,1H3,(H,18,19)
InChIKeyDDSFKIFGAPZBSR-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.53
Rot. Bonds4

About 2-(2-acetyloxybenzoyl)oxybenzoic acid

2-(2-acetyloxybenzoyl)oxybenzoic acid (PubChem CID 10745) has the molecular formula C16H12O6 and a molecular weight of 300.27 g/mol. Its IUPAC name is 2-(2-acetyloxybenzoyl)oxybenzoic acid.

Molecular Properties

Compound Name2-(2-acetyloxybenzoyl)oxybenzoic acid
PubChem CID10745
Molecular FormulaC16H12O6
Molecular Weight300.27 g/mol
Exact Mass300.06
IUPAC Name2-(2-acetyloxybenzoyl)oxybenzoic acid
SMILESCC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C16H12O6/c1-10(17)21-14-9-5-3-7-12(14)16(20)22-13-8-4-2-6-11(13)15(18)19/h2-9H,1H3,(H,18,19)
InChIKeyDDSFKIFGAPZBSR-UHFFFAOYSA-N
XLogP2.53
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyloxybenzoyl)oxybenzoic acid?
The IUPAC name of 2-(2-acetyloxybenzoyl)oxybenzoic acid (CID 10745) is 2-(2-acetyloxybenzoyl)oxybenzoic acid.
What is the SMILES notation for 2-(2-acetyloxybenzoyl)oxybenzoic acid?
The canonical SMILES for 2-(2-acetyloxybenzoyl)oxybenzoic acid is CC(=O)Oc1ccccc1C(=O)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-(2-acetyloxybenzoyl)oxybenzoic acid?
The InChIKey is DDSFKIFGAPZBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O6/c1-10(17)21-14-9-5-3-7-12(14)16(20)22-13-8-4-2-6-11(13)15(18)19/h2-9H,1H3,(H,18,19).
What are the key properties of 2-(2-acetyloxybenzoyl)oxybenzoic acid?
2-(2-acetyloxybenzoyl)oxybenzoic acid has a molecular weight of 300.27 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyloxybenzoyl)oxybenzoic acid is sourced from PubChem (CID 10745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).