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

C18H18O5 — CID 139991122

IUPAC4-(4-carboxy-2,5-dimethylphenoxy)-2,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)c(C)cc1Oc1cc(C)c(C(=O)O)cc1C
InChIInChI=1S/C18H18O5/c1-9-7-15(11(3)5-13(9)17(19)20)23-16-8-10(2)14(18(21)22)6-12(16)4/h5-8H,1-4H3,(H,19,20)(H,21,22)
InChIKeyRUZOGMMADNVUKH-UHFFFAOYSA-N
MW314.34 g/mol
LogP4.11
Rot. Bonds4

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

4-(4-carboxy-2,5-dimethylphenoxy)-2,5-dimethylbenzoic acid (PubChem CID 139991122) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-(4-carboxy-2,5-dimethylphenoxy)-2,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-(4-carboxy-2,5-dimethylphenoxy)-2,5-dimethylbenzoic acid
PubChem CID139991122
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name4-(4-carboxy-2,5-dimethylphenoxy)-2,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)c(C)cc1Oc1cc(C)c(C(=O)O)cc1C
InChIInChI=1S/C18H18O5/c1-9-7-15(11(3)5-13(9)17(19)20)23-16-8-10(2)14(18(21)22)6-12(16)4/h5-8H,1-4H3,(H,19,20)(H,21,22)
InChIKeyRUZOGMMADNVUKH-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

ethane;4-methoxy-2,5-dimethylbenzoic acid
CID 145075043
CID 162313209
CID 162313209
4-carbamoyl-2,5-dimethylbenzoic acid
CID 165441285
5-fluoro-4-methoxy-2-methylbenzoic acid
CID 84769291
4-hydroxy-5-methoxy-7-methyl-3-oxocyclohepta-1,4,6-triene-1-carboxylic acid
CID 130407749
4-bromo-2,5-dimethylbenzoic acid;ethane
CID 143667305
4-methyl-6-prop-2-enoxybenzene-1,3-dicarboxylic acid
CID 174467591
5-chloro-4-ethoxy-2-methylbenzoic acid
CID 82284593
4-(difluoromethoxy)-5-fluoro-2-methylbenzoic acid
CID 131290844
2-(difluoromethoxy)-4,5-dimethylbenzoic acid
CID 131524654
2,5-dimethyl-4-(methylamino)benzoic acid
CID 153189772
4-(4-fluorophenoxy)-2-methyl-5-methylsulfonylbenzoic acid
CID 21463773

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxy-2,5-dimethylphenoxy)-2,5-dimethylbenzoic acid?
The IUPAC name of 4-(4-carboxy-2,5-dimethylphenoxy)-2,5-dimethylbenzoic acid (CID 139991122) is 4-(4-carboxy-2,5-dimethylphenoxy)-2,5-dimethylbenzoic acid.
What is the SMILES notation for 4-(4-carboxy-2,5-dimethylphenoxy)-2,5-dimethylbenzoic acid?
The canonical SMILES for 4-(4-carboxy-2,5-dimethylphenoxy)-2,5-dimethylbenzoic acid is Cc1cc(C(=O)O)c(C)cc1Oc1cc(C)c(C(=O)O)cc1C.
What is the InChIKey of 4-(4-carboxy-2,5-dimethylphenoxy)-2,5-dimethylbenzoic acid?
The InChIKey is RUZOGMMADNVUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-9-7-15(11(3)5-13(9)17(19)20)23-16-8-10(2)14(18(21)22)6-12(16)4/h5-8H,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 4-(4-carboxy-2,5-dimethylphenoxy)-2,5-dimethylbenzoic acid?
4-(4-carboxy-2,5-dimethylphenoxy)-2,5-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-2,5-dimethylphenoxy)-2,5-dimethylbenzoic acid is sourced from PubChem (CID 139991122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).