3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid

C25H32O7 — CID 90643887

IUPAC3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1OCCCCOc1ccc(C(=O)CC(C)(C)C)c(O)c1C
InChIInChI=1S/C25H32O7/c1-16-20(11-9-18(23(16)27)19(26)15-25(2,3)4)31-12-6-7-13-32-22-14-17(24(28)29)8-10-21(22)30-5/h8-11,14,27H,6-7,12-13,15H2,1-5H3,(H,28,29)
InChIKeyAOYJKNKRKBOUAP-UHFFFAOYSA-N
MW444.52 g/mol
LogP5.26
Rot. Bonds11

About 3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid

3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid (PubChem CID 90643887) has the molecular formula C25H32O7 and a molecular weight of 444.52 g/mol. Its IUPAC name is 3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid
PubChem CID90643887
Molecular FormulaC25H32O7
Molecular Weight444.52 g/mol
Exact Mass444.21
IUPAC Name3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1OCCCCOc1ccc(C(=O)CC(C)(C)C)c(O)c1C
InChIInChI=1S/C25H32O7/c1-16-20(11-9-18(23(16)27)19(26)15-25(2,3)4)31-12-6-7-13-32-22-14-17(24(28)29)8-10-21(22)30-5/h8-11,14,27H,6-7,12-13,15H2,1-5H3,(H,28,29)
InChIKeyAOYJKNKRKBOUAP-UHFFFAOYSA-N
XLogP5.26
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.52
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid?
The IUPAC name of 3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid (CID 90643887) is 3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid?
The canonical SMILES for 3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1OCCCCOc1ccc(C(=O)CC(C)(C)C)c(O)c1C.
What is the InChIKey of 3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid?
The InChIKey is AOYJKNKRKBOUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O7/c1-16-20(11-9-18(23(16)27)19(26)15-25(2,3)4)31-12-6-7-13-32-22-14-17(24(28)29)8-10-21(22)30-5/h8-11,14,27H,6-7,12-13,15H2,1-5H3,(H,28,29).
What are the key properties of 3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid?
3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid has a molecular weight of 444.52 g/mol, XLogP of 5.26, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid is sourced from PubChem (CID 90643887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).