2-[4-(6-carboxy-3-hydroxy-2,4-dimethylphenyl)-2,3,5,6-tetramethylphenyl]-4-hydroxy-3,5-dimethylbenzoic acid

C28H30O6 — CID 150850601

IUPAC2-[4-(6-carboxy-3-hydroxy-2,4-dimethylphenyl)-2,3,5,6-tetramethylphenyl]-4-hydroxy-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)c(-c2c(C)c(C)c(-c3c(C(=O)O)cc(C)c(O)c3C)c(C)c2C)c(C)c1O
InChIInChI=1S/C28H30O6/c1-11-9-19(27(31)32)23(17(7)25(11)29)21-13(3)15(5)22(16(6)14(21)4)24-18(8)26(30)12(2)10-20(24)28(33)34/h9-10,29-30H,1-8H3,(H,31,32)(H,33,34)
InChIKeyKPYGBIDKFXSQQT-UHFFFAOYSA-N
MW462.54 g/mol
LogP6.30
Rot. Bonds4

About 2-[4-(6-carboxy-3-hydroxy-2,4-dimethylphenyl)-2,3,5,6-tetramethylphenyl]-4-hydroxy-3,5-dimethylbenzoic acid

2-[4-(6-carboxy-3-hydroxy-2,4-dimethylphenyl)-2,3,5,6-tetramethylphenyl]-4-hydroxy-3,5-dimethylbenzoic acid (PubChem CID 150850601) has the molecular formula C28H30O6 and a molecular weight of 462.54 g/mol. Its IUPAC name is 2-[4-(6-carboxy-3-hydroxy-2,4-dimethylphenyl)-2,3,5,6-tetramethylphenyl]-4-hydroxy-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[4-(6-carboxy-3-hydroxy-2,4-dimethylphenyl)-2,3,5,6-tetramethylphenyl]-4-hydroxy-3,5-dimethylbenzoic acid
PubChem CID150850601
Molecular FormulaC28H30O6
Molecular Weight462.54 g/mol
Exact Mass462.20
IUPAC Name2-[4-(6-carboxy-3-hydroxy-2,4-dimethylphenyl)-2,3,5,6-tetramethylphenyl]-4-hydroxy-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)c(-c2c(C)c(C)c(-c3c(C(=O)O)cc(C)c(O)c3C)c(C)c2C)c(C)c1O
InChIInChI=1S/C28H30O6/c1-11-9-19(27(31)32)23(17(7)25(11)29)21-13(3)15(5)22(16(6)14(21)4)24-18(8)26(30)12(2)10-20(24)28(33)34/h9-10,29-30H,1-8H3,(H,31,32)(H,33,34)
InChIKeyKPYGBIDKFXSQQT-UHFFFAOYSA-N
XLogP6.30
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[4-(6-carboxy-3-hydroxy-2,4-dimethylphenyl)-2,3,5,6-tetramethylphenyl]-4-hydroxy-3,5-dimethylbenzoic acid with MolForge

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Related Compounds

3,4-dihydroxy-2,5-dimethylbenzoic acid
CID 18992107
3-chloro-2,4-dihydroxy-5-methylbenzoic acid
CID 84776985
3-bromo-2,4-dihydroxy-5-methylbenzoic acid
CID 84803245
3-hydroxy-2,5-dimethylterephthalic acid
CID 169085386
2,3-difluoro-4-hydroxy-5-methylbenzoic acid
CID 141463270
3-hydroxy-2,4,6-trimethylbenzoic acid
CID 84657275
6-hydroxy-3,4,5,7-tetramethylnaphthalene-2-carboxylic acid
CID 155685922
4-bromo-3-hydroxy-2,5-dimethylbenzoic acid
CID 84802761
3-hydroxy-4,5-dimethyl-2-sulfanylbenzoic acid
CID 175169696
carbonic acid;2,3,5-trimethylbenzene-1,4-diol
CID 174747915
2-amino-3-fluoro-4-hydroxy-5-methylbenzoic acid
CID 151763144
5-amino-3-hydroxy-2,4-dimethylbenzoic acid
CID 105439220

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-carboxy-3-hydroxy-2,4-dimethylphenyl)-2,3,5,6-tetramethylphenyl]-4-hydroxy-3,5-dimethylbenzoic acid?
The IUPAC name of 2-[4-(6-carboxy-3-hydroxy-2,4-dimethylphenyl)-2,3,5,6-tetramethylphenyl]-4-hydroxy-3,5-dimethylbenzoic acid (CID 150850601) is 2-[4-(6-carboxy-3-hydroxy-2,4-dimethylphenyl)-2,3,5,6-tetramethylphenyl]-4-hydroxy-3,5-dimethylbenzoic acid.
What is the SMILES notation for 2-[4-(6-carboxy-3-hydroxy-2,4-dimethylphenyl)-2,3,5,6-tetramethylphenyl]-4-hydroxy-3,5-dimethylbenzoic acid?
The canonical SMILES for 2-[4-(6-carboxy-3-hydroxy-2,4-dimethylphenyl)-2,3,5,6-tetramethylphenyl]-4-hydroxy-3,5-dimethylbenzoic acid is Cc1cc(C(=O)O)c(-c2c(C)c(C)c(-c3c(C(=O)O)cc(C)c(O)c3C)c(C)c2C)c(C)c1O.
What is the InChIKey of 2-[4-(6-carboxy-3-hydroxy-2,4-dimethylphenyl)-2,3,5,6-tetramethylphenyl]-4-hydroxy-3,5-dimethylbenzoic acid?
The InChIKey is KPYGBIDKFXSQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O6/c1-11-9-19(27(31)32)23(17(7)25(11)29)21-13(3)15(5)22(16(6)14(21)4)24-18(8)26(30)12(2)10-20(24)28(33)34/h9-10,29-30H,1-8H3,(H,31,32)(H,33,34).
What are the key properties of 2-[4-(6-carboxy-3-hydroxy-2,4-dimethylphenyl)-2,3,5,6-tetramethylphenyl]-4-hydroxy-3,5-dimethylbenzoic acid?
2-[4-(6-carboxy-3-hydroxy-2,4-dimethylphenyl)-2,3,5,6-tetramethylphenyl]-4-hydroxy-3,5-dimethylbenzoic acid has a molecular weight of 462.54 g/mol, XLogP of 6.30, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-carboxy-3-hydroxy-2,4-dimethylphenyl)-2,3,5,6-tetramethylphenyl]-4-hydroxy-3,5-dimethylbenzoic acid is sourced from PubChem (CID 150850601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).