5-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid

C30H44O5 — CID 56668658

IUPAC5-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
SMILESCCC(CC)(c1ccc(OCCCCC(=O)O)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIInChI=1S/C30H44O5/c1-8-30(9-2,23-13-15-25(21(3)18-23)34-17-11-10-12-28(32)33)24-14-16-26(22(4)19-24)35-20-27(31)29(5,6)7/h13-16,18-19,27,31H,8-12,17,20H2,1-7H3,(H,32,33)
InChIKeyCWFBRPYCPUENQV-UHFFFAOYSA-N
MW484.68 g/mol
LogP6.83
Rot. Bonds13

About 5-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid

5-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid (PubChem CID 56668658) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is 5-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid.

Molecular Properties

Compound Name5-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
PubChem CID56668658
Molecular FormulaC30H44O5
Molecular Weight484.68 g/mol
Exact Mass484.32
IUPAC Name5-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid
SMILESCCC(CC)(c1ccc(OCCCCC(=O)O)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1
InChIInChI=1S/C30H44O5/c1-8-30(9-2,23-13-15-25(21(3)18-23)34-17-11-10-12-28(32)33)24-14-16-26(22(4)19-24)35-20-27(31)29(5,6)7/h13-16,18-19,27,31H,8-12,17,20H2,1-7H3,(H,32,33)
InChIKeyCWFBRPYCPUENQV-UHFFFAOYSA-N
XLogP6.83
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid with MolForge

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Related Compounds

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Diacryl
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Bisphenol A diglycidyl ether diacrylate
CID 92212
Lifibrol
CID 57112
Bisphenol A bis(2-hydroxyethyl)ether
CID 61909
2-(4-Biphenylyloxy)propionic acid
CID 101181
Butanoic acid, 2-(2,4-bis(1,1-dimethylpropyl)phenoxy)-
CID 625983
2-[[2-(Acetyloxy)-3-(1,1-dimethylethyl)-5-methylphenyl]methyl]-6-(1,1-dimethylethyl)-4-methylphenol
CID 18539736
2,2-Bis(4-(2,3-dihydroxypropoxy)phenyl)propane
CID 110678
3-(4-(1-(4-(2,3-Epoxypropoxy)phenyl)-1-methylethyl)phenoxy)propane-1,2-diol
CID 150694

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid?
The IUPAC name of 5-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid (CID 56668658) is 5-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid.
What is the SMILES notation for 5-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid?
The canonical SMILES for 5-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid is CCC(CC)(c1ccc(OCCCCC(=O)O)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1.
What is the InChIKey of 5-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid?
The InChIKey is CWFBRPYCPUENQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O5/c1-8-30(9-2,23-13-15-25(21(3)18-23)34-17-11-10-12-28(32)33)24-14-16-26(22(4)19-24)35-20-27(31)29(5,6)7/h13-16,18-19,27,31H,8-12,17,20H2,1-7H3,(H,32,33).
What are the key properties of 5-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid?
5-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid has a molecular weight of 484.68 g/mol, XLogP of 6.83, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentanoic acid is sourced from PubChem (CID 56668658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).