2-(2-carboxy-6-methylbenzoyl)oxycarbonyl-3-methylbenzoic acid

C18H14O7 — CID 21117283

IUPAC2-(2-carboxy-6-methylbenzoyl)oxycarbonyl-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1C(=O)OC(=O)c1c(C)cccc1C(=O)O
InChIInChI=1S/C18H14O7/c1-9-5-3-7-11(15(19)20)13(9)17(23)25-18(24)14-10(2)6-4-8-12(14)16(21)22/h3-8H,1-2H3,(H,19,20)(H,21,22)
InChIKeyURPRZQOMDGULJC-UHFFFAOYSA-N
MW342.30 g/mol
LogP2.70
Rot. Bonds4

About 2-(2-carboxy-6-methylbenzoyl)oxycarbonyl-3-methylbenzoic acid

2-(2-carboxy-6-methylbenzoyl)oxycarbonyl-3-methylbenzoic acid (PubChem CID 21117283) has the molecular formula C18H14O7 and a molecular weight of 342.30 g/mol. Its IUPAC name is 2-(2-carboxy-6-methylbenzoyl)oxycarbonyl-3-methylbenzoic acid.

Molecular Properties

Compound Name2-(2-carboxy-6-methylbenzoyl)oxycarbonyl-3-methylbenzoic acid
PubChem CID21117283
Molecular FormulaC18H14O7
Molecular Weight342.30 g/mol
Exact Mass342.07
IUPAC Name2-(2-carboxy-6-methylbenzoyl)oxycarbonyl-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1C(=O)OC(=O)c1c(C)cccc1C(=O)O
InChIInChI=1S/C18H14O7/c1-9-5-3-7-11(15(19)20)13(9)17(23)25-18(24)14-10(2)6-4-8-12(14)16(21)22/h3-8H,1-2H3,(H,19,20)(H,21,22)
InChIKeyURPRZQOMDGULJC-UHFFFAOYSA-N
XLogP2.70
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetyl-3-methylbenzoic acid
CID 23423450
3-[3-carboxy-2-[2-carboxy-6-(2,3-dicarboxybenzoyl)benzoyl]oxycarbonylbenzoyl]phthalic acid
CID 21115380
bis(2-hydroxypropanoyl) 3-methylbenzene-1,2-dicarboxylate
CID 87093550
dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane
CID 144706370
2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69125479
hydrogen peroxide;2-hydroxy-3-methylbenzoic acid
CID 161037568
carbonic acid;2-methoxy-3-methylbenzoic acid
CID 69114521
CID 175079027
CID 175079027
iron;2-methylbenzoic acid
CID 174483135
bis(2-methylbenzoic acid);hydrate
CID 69398343
ethane;2-fluoro-3-methylbenzoic acid
CID 145191844
carbonic acid;bis(2-hydroxy-3-methylbenzoic acid)
CID 66629599

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxy-6-methylbenzoyl)oxycarbonyl-3-methylbenzoic acid?
The IUPAC name of 2-(2-carboxy-6-methylbenzoyl)oxycarbonyl-3-methylbenzoic acid (CID 21117283) is 2-(2-carboxy-6-methylbenzoyl)oxycarbonyl-3-methylbenzoic acid.
What is the SMILES notation for 2-(2-carboxy-6-methylbenzoyl)oxycarbonyl-3-methylbenzoic acid?
The canonical SMILES for 2-(2-carboxy-6-methylbenzoyl)oxycarbonyl-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1C(=O)OC(=O)c1c(C)cccc1C(=O)O.
What is the InChIKey of 2-(2-carboxy-6-methylbenzoyl)oxycarbonyl-3-methylbenzoic acid?
The InChIKey is URPRZQOMDGULJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O7/c1-9-5-3-7-11(15(19)20)13(9)17(23)25-18(24)14-10(2)6-4-8-12(14)16(21)22/h3-8H,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-(2-carboxy-6-methylbenzoyl)oxycarbonyl-3-methylbenzoic acid?
2-(2-carboxy-6-methylbenzoyl)oxycarbonyl-3-methylbenzoic acid has a molecular weight of 342.30 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxy-6-methylbenzoyl)oxycarbonyl-3-methylbenzoic acid is sourced from PubChem (CID 21117283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).