4-[4-(2-hydroxypropan-2-yl)phenyl]-6-methylbenzene-1,3-dicarboxylic acid

C18H18O5 — CID 174863605

IUPAC4-[4-(2-hydroxypropan-2-yl)phenyl]-6-methylbenzene-1,3-dicarboxylic acid
SMILESCc1cc(-c2ccc(C(C)(C)O)cc2)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C18H18O5/c1-10-8-14(15(17(21)22)9-13(10)16(19)20)11-4-6-12(7-5-11)18(2,3)23/h4-9,23H,1-3H3,(H,19,20)(H,21,22)
InChIKeyWUUUEXCNYIDPCB-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.29
Rot. Bonds4

About 4-[4-(2-hydroxypropan-2-yl)phenyl]-6-methylbenzene-1,3-dicarboxylic acid

4-[4-(2-hydroxypropan-2-yl)phenyl]-6-methylbenzene-1,3-dicarboxylic acid (PubChem CID 174863605) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-[4-(2-hydroxypropan-2-yl)phenyl]-6-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[4-(2-hydroxypropan-2-yl)phenyl]-6-methylbenzene-1,3-dicarboxylic acid
PubChem CID174863605
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name4-[4-(2-hydroxypropan-2-yl)phenyl]-6-methylbenzene-1,3-dicarboxylic acid
SMILESCc1cc(-c2ccc(C(C)(C)O)cc2)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C18H18O5/c1-10-8-14(15(17(21)22)9-13(10)16(19)20)11-4-6-12(7-5-11)18(2,3)23/h4-9,23H,1-3H3,(H,19,20)(H,21,22)
InChIKeyWUUUEXCNYIDPCB-UHFFFAOYSA-N
XLogP3.29
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-4-methyl-2-(4-methylphenyl)benzoic acid
CID 172914061
2-(3-tert-butylphenyl)-4,5-dimethylbenzoic acid
CID 71098671
4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid
CID 67542151
4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]benzoic acid
CID 154692263
2-(4-tert-butylphenyl)-5-fluorobenzoic acid
CID 16768740
CID 162313209
CID 162313209
5-(2-fluoropropan-2-yl)-2-methylbenzoic acid
CID 84666856
2-methyl-5-[2-methyl-4-(trifluoromethyl)phenyl]benzoic acid
CID 102755397
5-tert-butyl-3-(4-tert-butylphenyl)-2-hydroxybenzoic acid
CID 19832850
4-(2-hydroxypropan-2-yl)-2,6-dimethylbenzoic acid
CID 169285899
4-(4-tert-butylphenyl)-1H-pyrrole-3-carboxylic acid
CID 43316725
4-(2-chloro-4,5-dimethylphenyl)benzoic acid
CID 115484293

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxypropan-2-yl)phenyl]-6-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[4-(2-hydroxypropan-2-yl)phenyl]-6-methylbenzene-1,3-dicarboxylic acid (CID 174863605) is 4-[4-(2-hydroxypropan-2-yl)phenyl]-6-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[4-(2-hydroxypropan-2-yl)phenyl]-6-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[4-(2-hydroxypropan-2-yl)phenyl]-6-methylbenzene-1,3-dicarboxylic acid is Cc1cc(-c2ccc(C(C)(C)O)cc2)c(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-[4-(2-hydroxypropan-2-yl)phenyl]-6-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is WUUUEXCNYIDPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-10-8-14(15(17(21)22)9-13(10)16(19)20)11-4-6-12(7-5-11)18(2,3)23/h4-9,23H,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 4-[4-(2-hydroxypropan-2-yl)phenyl]-6-methylbenzene-1,3-dicarboxylic acid?
4-[4-(2-hydroxypropan-2-yl)phenyl]-6-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxypropan-2-yl)phenyl]-6-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174863605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).