4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid

C18H18O5 — CID 139991127

IUPAC4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1Oc1c(C)cc(C(=O)O)cc1C
InChIInChI=1S/C18H18O5/c1-9-5-13(17(19)20)6-10(2)15(9)23-16-11(3)7-14(18(21)22)8-12(16)4/h5-8H,1-4H3,(H,19,20)(H,21,22)
InChIKeyIWDXJNPXNYPXTD-UHFFFAOYSA-N
MW314.34 g/mol
LogP4.11
Rot. Bonds4

About 4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid

4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid (PubChem CID 139991127) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid
PubChem CID139991127
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1Oc1c(C)cc(C(=O)O)cc1C
InChIInChI=1S/C18H18O5/c1-9-5-13(17(19)20)6-10(2)15(9)23-16-11(3)7-14(18(21)22)8-12(16)4/h5-8H,1-4H3,(H,19,20)(H,21,22)
InChIKeyIWDXJNPXNYPXTD-UHFFFAOYSA-N
XLogP4.11
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-8-methylnaphthalene-2,6-dicarboxylic acid
CID 139948377
3,5-dimethyl-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 64552924
4-[2-(dimethylamino)ethoxy]-3,5-dimethylbenzoic acid
CID 28933005
3,5-dimethyl-4-(4-methylcyclohexyl)oxybenzoic acid
CID 64749295
6-hydroxy-4,7-dimethylnaphthalene-2-carboxylic acid
CID 155685951
4-(2-hydroxybutoxy)-3,5-dimethylbenzoic acid
CID 60886659
3-hydroxy-5-methyl-4-(3,4,5-trihydroxybenzoyl)oxybenzoic acid
CID 162952851
3,5-dimethyl-4-(oxan-4-yloxy)benzoic acid
CID 63937445
3-amino-4-bromo-5-methylbenzoic acid
CID 84693225
4-(2,4-dimethylpentoxy)-3,5-dimethylbenzoic acid
CID 114200240
3-(4-chloro-2,6-dimethylphenoxy)-4-methylbenzoic acid
CID 105405731
3,5-dimethyl-4-[1-oxo-1-(propan-2-ylamino)propan-2-yl]oxybenzoic acid
CID 43117984

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid?
The IUPAC name of 4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid (CID 139991127) is 4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(C)c1Oc1c(C)cc(C(=O)O)cc1C.
What is the InChIKey of 4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid?
The InChIKey is IWDXJNPXNYPXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-9-5-13(17(19)20)6-10(2)15(9)23-16-11(3)7-14(18(21)22)8-12(16)4/h5-8H,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid?
4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid has a molecular weight of 314.34 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid is sourced from PubChem (CID 139991127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).