2-hydroxy-6-methyl-3,5-bis(2-phenylpropan-2-yl)benzoic acid;trihydrate

C26H34O6 — CID 173352352

IUPAC2-hydroxy-6-methyl-3,5-bis(2-phenylpropan-2-yl)benzoic acid;trihydrate
SMILESCc1c(C(C)(C)c2ccccc2)cc(C(C)(C)c2ccccc2)c(O)c1C(=O)O.O.O.O
InChIInChI=1S/C26H28O3.3H2O/c1-17-20(25(2,3)18-12-8-6-9-13-18)16-21(23(27)22(17)24(28)29)26(4,5)19-14-10-7-11-15-19;;;/h6-16,27H,1-5H3,(H,28,29);3*1H2
InChIKeyXCJKKGRBSZYYOV-UHFFFAOYSA-N
MW442.55 g/mol
LogP3.58
Rot. Bonds5

About 2-hydroxy-6-methyl-3,5-bis(2-phenylpropan-2-yl)benzoic acid;trihydrate

2-hydroxy-6-methyl-3,5-bis(2-phenylpropan-2-yl)benzoic acid;trihydrate (PubChem CID 173352352) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is 2-hydroxy-6-methyl-3,5-bis(2-phenylpropan-2-yl)benzoic acid;trihydrate.

Molecular Properties

Compound Name2-hydroxy-6-methyl-3,5-bis(2-phenylpropan-2-yl)benzoic acid;trihydrate
PubChem CID173352352
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Name2-hydroxy-6-methyl-3,5-bis(2-phenylpropan-2-yl)benzoic acid;trihydrate
SMILESCc1c(C(C)(C)c2ccccc2)cc(C(C)(C)c2ccccc2)c(O)c1C(=O)O.O.O.O
InChIInChI=1S/C26H28O3.3H2O/c1-17-20(25(2,3)18-12-8-6-9-13-18)16-21(23(27)22(17)24(28)29)26(4,5)19-14-10-7-11-15-19;;;/h6-16,27H,1-5H3,(H,28,29);3*1H2
InChIKeyXCJKKGRBSZYYOV-UHFFFAOYSA-N
XLogP3.58
TPSA152.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-dihydroxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid
CID 21413982
2-hydroxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid;zinc;hydrate
CID 67943288
2,6-dihydroxy-3,5-bis(2-phenylpropan-2-yl)benzenesulfonic acid
CID 57148231
2-(2-phenylpropan-2-yl)phenol;hydrate
CID 174697950
benzene;2-(2-phenylpropan-2-yl)phenol;hydrate
CID 174709888
2-hydroxy-3-methyl-5-(2-phenylpropan-2-yl)benzoic acid
CID 14548775
2-hydroxy-6-methyl-3-(2-phenylpentan-2-yl)benzoic acid
CID 14883392
2-methoxy-4-methyl-5-(2-phenylpropan-2-yl)benzene-1,3-diol
CID 88637730
3-hydroxy-7,8-dimethyl-2-(2-phenylpropan-2-yl)quinoline-4-carboxylic acid
CID 59823479
2-hydroxy-5-(1-phenylethyl)-3-(2-phenylpropan-2-yl)benzoic acid
CID 19770533
2-hydroxy-3,5-bis[2-(2-methylphenyl)propan-2-yl]benzoic acid
CID 70427385
3-tert-butyl-2-hydroxy-6-methyl-5-(2-methylpentan-2-yl)benzoic acid
CID 19822805

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-methyl-3,5-bis(2-phenylpropan-2-yl)benzoic acid;trihydrate?
The IUPAC name of 2-hydroxy-6-methyl-3,5-bis(2-phenylpropan-2-yl)benzoic acid;trihydrate (CID 173352352) is 2-hydroxy-6-methyl-3,5-bis(2-phenylpropan-2-yl)benzoic acid;trihydrate.
What is the SMILES notation for 2-hydroxy-6-methyl-3,5-bis(2-phenylpropan-2-yl)benzoic acid;trihydrate?
The canonical SMILES for 2-hydroxy-6-methyl-3,5-bis(2-phenylpropan-2-yl)benzoic acid;trihydrate is Cc1c(C(C)(C)c2ccccc2)cc(C(C)(C)c2ccccc2)c(O)c1C(=O)O.O.O.O.
What is the InChIKey of 2-hydroxy-6-methyl-3,5-bis(2-phenylpropan-2-yl)benzoic acid;trihydrate?
The InChIKey is XCJKKGRBSZYYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O3.3H2O/c1-17-20(25(2,3)18-12-8-6-9-13-18)16-21(23(27)22(17)24(28)29)26(4,5)19-14-10-7-11-15-19;;;/h6-16,27H,1-5H3,(H,28,29);3*1H2.
What are the key properties of 2-hydroxy-6-methyl-3,5-bis(2-phenylpropan-2-yl)benzoic acid;trihydrate?
2-hydroxy-6-methyl-3,5-bis(2-phenylpropan-2-yl)benzoic acid;trihydrate has a molecular weight of 442.55 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-methyl-3,5-bis(2-phenylpropan-2-yl)benzoic acid;trihydrate is sourced from PubChem (CID 173352352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).