(2-hydroxybenzoyl) 2-carboxyoxy-3-methylbenzoate

C16H12O7 — CID 88744397

IUPAC(2-hydroxybenzoyl) 2-carboxyoxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OC(=O)c2ccccc2O)c1OC(=O)O
InChIInChI=1S/C16H12O7/c1-9-5-4-7-11(13(9)22-16(20)21)15(19)23-14(18)10-6-2-3-8-12(10)17/h2-8,17H,1H3,(H,20,21)
InChIKeyBFHARXZFVCZLAM-UHFFFAOYSA-N
MW316.26 g/mol
LogP2.75
Rot. Bonds3

About (2-hydroxybenzoyl) 2-carboxyoxy-3-methylbenzoate

(2-hydroxybenzoyl) 2-carboxyoxy-3-methylbenzoate (PubChem CID 88744397) has the molecular formula C16H12O7 and a molecular weight of 316.26 g/mol. Its IUPAC name is (2-hydroxybenzoyl) 2-carboxyoxy-3-methylbenzoate.

Molecular Properties

Compound Name(2-hydroxybenzoyl) 2-carboxyoxy-3-methylbenzoate
PubChem CID88744397
Molecular FormulaC16H12O7
Molecular Weight316.26 g/mol
Exact Mass316.06
IUPAC Name(2-hydroxybenzoyl) 2-carboxyoxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OC(=O)c2ccccc2O)c1OC(=O)O
InChIInChI=1S/C16H12O7/c1-9-5-4-7-11(13(9)22-16(20)21)15(19)23-14(18)10-6-2-3-8-12(10)17/h2-8,17H,1H3,(H,20,21)
InChIKeyBFHARXZFVCZLAM-UHFFFAOYSA-N
XLogP2.75
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

calcium;carboxy 2-hydroxybenzoate;hydride
CID 173402978
(2-chloro-6-methylphenyl) hydrogen carbonate
CID 155766617
strontium;acetyl 2-hydroxybenzoate;hydride
CID 172999846
calcium;acetyl 2-hydroxybenzoate;hydride
CID 173063515
carbonic acid;methyl 2-hydroxybenzoate;phenyl hydrogen carbonate
CID 159882393
3-(2-hydroxybenzoyl)oxy-2-methylbenzoic acid
CID 129189954
2-(2-carboxy-6-methylbenzoyl)oxycarbonyl-3-methylbenzoic acid
CID 21117283
dicarboxy benzene-1,2-dicarboxylate
CID 57208478
[(2S)-2-aminopropanoyl] 2-hydroxybenzoate
CID 151967003
acetyl 2-iodo-3-methylbenzoate
CID 175057557
(2,3-dimethylphenyl)methyl 2-hydroxybenzoate
CID 175168721
(2,6-dimethylphenyl) 4-amino-2-hydroxybenzoate
CID 23275051

Frequently Asked Questions

What is the IUPAC name of (2-hydroxybenzoyl) 2-carboxyoxy-3-methylbenzoate?
The IUPAC name of (2-hydroxybenzoyl) 2-carboxyoxy-3-methylbenzoate (CID 88744397) is (2-hydroxybenzoyl) 2-carboxyoxy-3-methylbenzoate.
What is the SMILES notation for (2-hydroxybenzoyl) 2-carboxyoxy-3-methylbenzoate?
The canonical SMILES for (2-hydroxybenzoyl) 2-carboxyoxy-3-methylbenzoate is Cc1cccc(C(=O)OC(=O)c2ccccc2O)c1OC(=O)O.
What is the InChIKey of (2-hydroxybenzoyl) 2-carboxyoxy-3-methylbenzoate?
The InChIKey is BFHARXZFVCZLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O7/c1-9-5-4-7-11(13(9)22-16(20)21)15(19)23-14(18)10-6-2-3-8-12(10)17/h2-8,17H,1H3,(H,20,21).
What are the key properties of (2-hydroxybenzoyl) 2-carboxyoxy-3-methylbenzoate?
(2-hydroxybenzoyl) 2-carboxyoxy-3-methylbenzoate has a molecular weight of 316.26 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxybenzoyl) 2-carboxyoxy-3-methylbenzoate is sourced from PubChem (CID 88744397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).