4-[(4-carboxyphenyl)methyl]-2,6-dimethylbenzoic acid

C17H16O4 — CID 19980713

IUPAC4-[(4-carboxyphenyl)methyl]-2,6-dimethylbenzoic acid
SMILESCc1cc(Cc2ccc(C(=O)O)cc2)cc(C)c1C(=O)O
InChIInChI=1S/C17H16O4/c1-10-7-13(8-11(2)15(10)17(20)21)9-12-3-5-14(6-4-12)16(18)19/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyNNQLVCWLBRTNGT-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.29
Rot. Bonds4

About 4-[(4-carboxyphenyl)methyl]-2,6-dimethylbenzoic acid

4-[(4-carboxyphenyl)methyl]-2,6-dimethylbenzoic acid (PubChem CID 19980713) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-[(4-carboxyphenyl)methyl]-2,6-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[(4-carboxyphenyl)methyl]-2,6-dimethylbenzoic acid
PubChem CID19980713
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name4-[(4-carboxyphenyl)methyl]-2,6-dimethylbenzoic acid
SMILESCc1cc(Cc2ccc(C(=O)O)cc2)cc(C)c1C(=O)O
InChIInChI=1S/C17H16O4/c1-10-7-13(8-11(2)15(10)17(20)21)9-12-3-5-14(6-4-12)16(18)19/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyNNQLVCWLBRTNGT-UHFFFAOYSA-N
XLogP3.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2,4-dimethylphenyl)methyl]benzoic acid
CID 116927178
4-[(2,5-dimethylphenyl)methyl]benzoic acid
CID 116927171
ethane;3-methyl-5-[(4-methylphenyl)methyl]benzoic acid
CID 143911698
3-[(4-ethylphenyl)methyl]-4-methylbenzoic acid
CID 174439216
4-[(4-ethoxyphenyl)methyl]benzoic acid
CID 116927188
4-[[4-[(4-hydroxy-3,5-dimethylphenyl)methyl]phenyl]methyl]-2,6-dimethylphenol
CID 22492711
propanoic acid;terephthalic acid
CID 158352815
2-[(4-carboxyphenyl)methyl]terephthalic acid
CID 14323682
4-[(4-carbonochloridoylphenyl)methyl]-2-methylbenzoyl chloride
CID 89320746
3-benzyl-4-methylbenzoic acid
CID 22349488
4-[(2-methyl-3H-benzimidazol-5-yl)methyl]benzoic acid
CID 116927206
oxophosphane;terephthalic acid
CID 175391404

Frequently Asked Questions

What is the IUPAC name of 4-[(4-carboxyphenyl)methyl]-2,6-dimethylbenzoic acid?
The IUPAC name of 4-[(4-carboxyphenyl)methyl]-2,6-dimethylbenzoic acid (CID 19980713) is 4-[(4-carboxyphenyl)methyl]-2,6-dimethylbenzoic acid.
What is the SMILES notation for 4-[(4-carboxyphenyl)methyl]-2,6-dimethylbenzoic acid?
The canonical SMILES for 4-[(4-carboxyphenyl)methyl]-2,6-dimethylbenzoic acid is Cc1cc(Cc2ccc(C(=O)O)cc2)cc(C)c1C(=O)O.
What is the InChIKey of 4-[(4-carboxyphenyl)methyl]-2,6-dimethylbenzoic acid?
The InChIKey is NNQLVCWLBRTNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-10-7-13(8-11(2)15(10)17(20)21)9-12-3-5-14(6-4-12)16(18)19/h3-8H,9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-[(4-carboxyphenyl)methyl]-2,6-dimethylbenzoic acid?
4-[(4-carboxyphenyl)methyl]-2,6-dimethylbenzoic acid has a molecular weight of 284.31 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carboxyphenyl)methyl]-2,6-dimethylbenzoic acid is sourced from PubChem (CID 19980713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).