2,3-dimethyl-5-(2-methylphenyl)terephthalic acid

C17H16O4 — CID 87134635

IUPAC2,3-dimethyl-5-(2-methylphenyl)terephthalic acid
SMILESCc1ccccc1-c1cc(C(=O)O)c(C)c(C)c1C(=O)O
InChIInChI=1S/C17H16O4/c1-9-6-4-5-7-12(9)14-8-13(16(18)19)10(2)11(3)15(14)17(20)21/h4-8H,1-3H3,(H,18,19)(H,20,21)
InChIKeyHMZKSMGKEZTEQV-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.68
Rot. Bonds3

About 2,3-dimethyl-5-(2-methylphenyl)terephthalic acid

2,3-dimethyl-5-(2-methylphenyl)terephthalic acid (PubChem CID 87134635) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2,3-dimethyl-5-(2-methylphenyl)terephthalic acid.

Molecular Properties

Compound Name2,3-dimethyl-5-(2-methylphenyl)terephthalic acid
PubChem CID87134635
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name2,3-dimethyl-5-(2-methylphenyl)terephthalic acid
SMILESCc1ccccc1-c1cc(C(=O)O)c(C)c(C)c1C(=O)O
InChIInChI=1S/C17H16O4/c1-9-6-4-5-7-12(9)14-8-13(16(18)19)10(2)11(3)15(14)17(20)21/h4-8H,1-3H3,(H,18,19)(H,20,21)
InChIKeyHMZKSMGKEZTEQV-UHFFFAOYSA-N
XLogP3.68
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dimethylazulene-1-carboxylic acid
CID 54352550
carbonic acid;1-methyl-2-(2-methylphenyl)benzene
CID 67741238
3-(2-methylphenyl)naphthalene-2-carboxylic acid
CID 171127461
4-chloro-2-(2-methylphenyl)benzoic acid
CID 53224862
1-hydroxy-3-(2-methylphenyl)naphthalene-2-carboxylic acid
CID 67376724
4-tert-butyl-2-(2-methylphenyl)benzoic acid
CID 20627859
2-methylbenzene-1,3-dicarboxylic acid;1-(2-methylphenyl)naphthalene
CID 174256313
4-(hydroxymethyl)-2-(2-methylphenyl)benzoic acid
CID 10633904
2-iodo-4-methoxycarbonyl-5-(2-methylphenyl)benzoic acid
CID 23436218
2-hydroxy-5-(2-methylphenyl)benzoic acid
CID 4192838
3,4,5-trihydroxy-2-(2-methylphenyl)benzoic acid
CID 57088351
5-[2-[2-(2-phenylphenyl)phenyl]phenyl]benzene-1,2,3,4-tetracarboxylic acid
CID 139991262

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-(2-methylphenyl)terephthalic acid?
The IUPAC name of 2,3-dimethyl-5-(2-methylphenyl)terephthalic acid (CID 87134635) is 2,3-dimethyl-5-(2-methylphenyl)terephthalic acid.
What is the SMILES notation for 2,3-dimethyl-5-(2-methylphenyl)terephthalic acid?
The canonical SMILES for 2,3-dimethyl-5-(2-methylphenyl)terephthalic acid is Cc1ccccc1-c1cc(C(=O)O)c(C)c(C)c1C(=O)O.
What is the InChIKey of 2,3-dimethyl-5-(2-methylphenyl)terephthalic acid?
The InChIKey is HMZKSMGKEZTEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c1-9-6-4-5-7-12(9)14-8-13(16(18)19)10(2)11(3)15(14)17(20)21/h4-8H,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2,3-dimethyl-5-(2-methylphenyl)terephthalic acid?
2,3-dimethyl-5-(2-methylphenyl)terephthalic acid has a molecular weight of 284.31 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-(2-methylphenyl)terephthalic acid is sourced from PubChem (CID 87134635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).