4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methylbenzoic acid

C22H26O6 — CID 90643903

IUPAC4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methylbenzoic acid
SMILESCCC(=O)c1ccc(OCCCCOc2ccc(C(=O)O)cc2C)c(C)c1O
InChIInChI=1S/C22H26O6/c1-4-18(23)17-8-10-20(15(3)21(17)24)28-12-6-5-11-27-19-9-7-16(22(25)26)13-14(19)2/h7-10,13,24H,4-6,11-12H2,1-3H3,(H,25,26)
InChIKeyMYVWUBMGTKFSLD-UHFFFAOYSA-N
MW386.44 g/mol
LogP4.54
Rot. Bonds10

About 4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methylbenzoic acid

4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methylbenzoic acid (PubChem CID 90643903) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is 4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methylbenzoic acid
PubChem CID90643903
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methylbenzoic acid
SMILESCCC(=O)c1ccc(OCCCCOc2ccc(C(=O)O)cc2C)c(C)c1O
InChIInChI=1S/C22H26O6/c1-4-18(23)17-8-10-20(15(3)21(17)24)28-12-6-5-11-27-19-9-7-16(22(25)26)13-14(19)2/h7-10,13,24H,4-6,11-12H2,1-3H3,(H,25,26)
InChIKeyMYVWUBMGTKFSLD-UHFFFAOYSA-N
XLogP4.54
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]benzoic acid
CID 90643902
4-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-3-methylbenzoic acid
CID 164615875
3-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]-4-methoxybenzoic acid
CID 90643896
3-[4-[4-(4-fluoro-4-methylpentanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid
CID 118447135
4-(3-methoxypropoxy)-3-methylbenzoic acid
CID 62703570
4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370
3-[5-(4-butanoyl-3-hydroxy-2-methylphenoxy)pentoxy]-2-methylbenzoic acid
CID 168958478
4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid
CID 62702605
4-(2-fluoroethoxy)-3-methylbenzoic acid
CID 107673859
4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzoic acid
CID 168958353
[4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methoxyphenyl] formate
CID 126551960
3-[2-[2-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]ethylamino]ethoxy]-4-methoxybenzoic acid
CID 168958318

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methylbenzoic acid?
The IUPAC name of 4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methylbenzoic acid (CID 90643903) is 4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methylbenzoic acid.
What is the SMILES notation for 4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methylbenzoic acid?
The canonical SMILES for 4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methylbenzoic acid is CCC(=O)c1ccc(OCCCCOc2ccc(C(=O)O)cc2C)c(C)c1O.
What is the InChIKey of 4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methylbenzoic acid?
The InChIKey is MYVWUBMGTKFSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O6/c1-4-18(23)17-8-10-20(15(3)21(17)24)28-12-6-5-11-27-19-9-7-16(22(25)26)13-14(19)2/h7-10,13,24H,4-6,11-12H2,1-3H3,(H,25,26).
What are the key properties of 4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methylbenzoic acid?
4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methylbenzoic acid has a molecular weight of 386.44 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methylbenzoic acid is sourced from PubChem (CID 90643903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).