5-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-methylbenzoic acid

C25H32O6 — CID 164622426

About 5-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-methylbenzoic acid

5-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-methylbenzoic acid (PubChem CID 164622426) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is 5-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 5-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-methylbenzoic acid
• PubChem CID: 164622426
• Molecular Formula: C25H32O6
• Molecular Weight: 428.53 g/mol
• Exact Mass: 428.22
• IUPAC Name: 5-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-methylbenzoic acid
• SMILES: Cc1ccc(OC[C@H](C)COc2ccc(C(=O)CC(C)(C)C)c(O)c2C)cc1C(=O)O
• InChI: InChI=1S/C25H32O6/c1-15(13-30-18-8-7-16(2)20(11-18)24(28)29)14-31-22-10-9-19(23(27)17(22)3)21(26)12-25(4,5)6/h7-11,15,27H,12-14H2,1-6H3,(H,28,29)/t15-/m0/s1
• InChIKey: FYXHXJAXJWNDTN-HNNXBMFYSA-N
• XLogP: 5.42
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.53
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-methylbenzoic acid?

The IUPAC name of 5-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-methylbenzoic acid (CID 164622426) is 5-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-methylbenzoic acid.

What is the SMILES notation for 5-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-methylbenzoic acid?

The canonical SMILES for 5-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-methylbenzoic acid is Cc1ccc(OC[C@H](C)COc2ccc(C(=O)CC(C)(C)C)c(O)c2C)cc1C(=O)O.

What is the InChIKey of 5-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-methylbenzoic acid?

The InChIKey is FYXHXJAXJWNDTN-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H32O6/c1-15(13-30-18-8-7-16(2)20(11-18)24(28)29)14-31-22-10-9-19(23(27)17(22)3)21(26)12-25(4,5)6/h7-11,15,27H,12-14H2,1-6H3,(H,28,29)/t15-/m0/s1.

What are the key properties of 5-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-methylbenzoic acid?

5-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-methylbenzoic acid has a molecular weight of 428.53 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-2-methylbenzoic acid is sourced from PubChem (CID 164622426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).