2-[(2,6-dimethylphenyl)methyl]benzoic acid

C16H16O2 — CID 158215525

IUPAC2-[(2,6-dimethylphenyl)methyl]benzoic acid
SMILESCc1cccc(C)c1Cc1ccccc1C(=O)O
InChIInChI=1S/C16H16O2/c1-11-6-5-7-12(2)15(11)10-13-8-3-4-9-14(13)16(17)18/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyQMIJDCMULZOCJJ-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.59
Rot. Bonds3

About 2-[(2,6-dimethylphenyl)methyl]benzoic acid

2-[(2,6-dimethylphenyl)methyl]benzoic acid (PubChem CID 158215525) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-[(2,6-dimethylphenyl)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(2,6-dimethylphenyl)methyl]benzoic acid
PubChem CID158215525
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Name2-[(2,6-dimethylphenyl)methyl]benzoic acid
SMILESCc1cccc(C)c1Cc1ccccc1C(=O)O
InChIInChI=1S/C16H16O2/c1-11-6-5-7-12(2)15(11)10-13-8-3-4-9-14(13)16(17)18/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyQMIJDCMULZOCJJ-UHFFFAOYSA-N
XLogP3.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[2-(hydroxymethyl)-3-methylphenyl]benzoic acid
CID 66966199
2-[(4-benzylphenyl)methyl]benzoic acid
CID 150682144
2-[[4-(aminomethyl)phenyl]methyl]benzoic acid
CID 19794414
2-ethylbenzoic acid;tungsten
CID 23518478
2-benzylbenzoic acid;1-iodo-2,3,4,5-tetramethylbenzene
CID 123134202
bis(2-methylbenzoic acid);hydrate
CID 69398343
iron;2-methylbenzoic acid
CID 174483135
3-methyl-2-[(2-methylphenyl)methylamino]benzoic acid
CID 107111894
2-ethylbenzoic acid;ethyl 2-methylbenzoate
CID 175978347
lithium;hydride;2-methylbenzoic acid;N-methylmethanamine
CID 173248738
2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene
CID 167562654
azane;2-butylbenzoic acid
CID 174819524

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylphenyl)methyl]benzoic acid?
The IUPAC name of 2-[(2,6-dimethylphenyl)methyl]benzoic acid (CID 158215525) is 2-[(2,6-dimethylphenyl)methyl]benzoic acid.
What is the SMILES notation for 2-[(2,6-dimethylphenyl)methyl]benzoic acid?
The canonical SMILES for 2-[(2,6-dimethylphenyl)methyl]benzoic acid is Cc1cccc(C)c1Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[(2,6-dimethylphenyl)methyl]benzoic acid?
The InChIKey is QMIJDCMULZOCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2/c1-11-6-5-7-12(2)15(11)10-13-8-3-4-9-14(13)16(17)18/h3-9H,10H2,1-2H3,(H,17,18).
What are the key properties of 2-[(2,6-dimethylphenyl)methyl]benzoic acid?
2-[(2,6-dimethylphenyl)methyl]benzoic acid has a molecular weight of 240.30 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylphenyl)methyl]benzoic acid is sourced from PubChem (CID 158215525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).