3-[3-[[4-(3,3-dimethylbutoxymethyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methylbenzoic acid

C29H34O5 — CID 123504617

IUPAC3-[3-[[4-(3,3-dimethylbutoxymethyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1cccc(COc2ccc(COCCC(C)(C)C)c(O)c2C)c1
InChIInChI=1S/C29H34O5/c1-19-9-10-23(28(31)32)16-25(19)22-8-6-7-21(15-22)17-34-26-12-11-24(27(30)20(26)2)18-33-14-13-29(3,4)5/h6-12,15-16,30H,13-14,17-18H2,1-5H3,(H,31,32)
InChIKeyZLFQVTACYFHMFV-UHFFFAOYSA-N
MW462.59 g/mol
LogP6.91
Rot. Bonds9

About 3-[3-[[4-(3,3-dimethylbutoxymethyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methylbenzoic acid

3-[3-[[4-(3,3-dimethylbutoxymethyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methylbenzoic acid (PubChem CID 123504617) has the molecular formula C29H34O5 and a molecular weight of 462.59 g/mol. Its IUPAC name is 3-[3-[[4-(3,3-dimethylbutoxymethyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[3-[[4-(3,3-dimethylbutoxymethyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methylbenzoic acid
PubChem CID123504617
Molecular FormulaC29H34O5
Molecular Weight462.59 g/mol
Exact Mass462.24
IUPAC Name3-[3-[[4-(3,3-dimethylbutoxymethyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1cccc(COc2ccc(COCCC(C)(C)C)c(O)c2C)c1
InChIInChI=1S/C29H34O5/c1-19-9-10-23(28(31)32)16-25(19)22-8-6-7-21(15-22)17-34-26-12-11-24(27(30)20(26)2)18-33-14-13-29(3,4)5/h6-12,15-16,30H,13-14,17-18H2,1-5H3,(H,31,32)
InChIKeyZLFQVTACYFHMFV-UHFFFAOYSA-N
XLogP6.91
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-[[4-(3,3-dimethylbutoxymethyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methylbenzoic acid with MolForge

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Related Compounds

3-[(3-bromophenyl)methoxy]-4-methylbenzoic acid
CID 63464346
3-methyl-4-[(3-methylphenyl)methoxy]benzoic acid
CID 82051650
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
2-chloro-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]benzoic acid
CID 118447083
4-(3,3-dimethylbutoxymethyl)benzoic acid
CID 66232430
3-(3,4-diethylphenyl)-4-methylbenzoic acid
CID 115482483
3-amino-4-(3,3-dimethylbutoxy)benzoic acid
CID 54957786
3-[(2-fluoro-3-methylphenoxy)methyl]benzoic acid
CID 113435752
[3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methoxyphenyl] formate
CID 126551897
3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid
CID 45311750
3-(3-hydroxyphenyl)-4-methoxybenzoic acid
CID 115045204
4-amino-3-[(3-methylphenyl)methoxy]benzoic acid
CID 43379889

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(3,3-dimethylbutoxymethyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methylbenzoic acid?
The IUPAC name of 3-[3-[[4-(3,3-dimethylbutoxymethyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methylbenzoic acid (CID 123504617) is 3-[3-[[4-(3,3-dimethylbutoxymethyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[3-[[4-(3,3-dimethylbutoxymethyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[3-[[4-(3,3-dimethylbutoxymethyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-c1cccc(COc2ccc(COCCC(C)(C)C)c(O)c2C)c1.
What is the InChIKey of 3-[3-[[4-(3,3-dimethylbutoxymethyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methylbenzoic acid?
The InChIKey is ZLFQVTACYFHMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O5/c1-19-9-10-23(28(31)32)16-25(19)22-8-6-7-21(15-22)17-34-26-12-11-24(27(30)20(26)2)18-33-14-13-29(3,4)5/h6-12,15-16,30H,13-14,17-18H2,1-5H3,(H,31,32).
What are the key properties of 3-[3-[[4-(3,3-dimethylbutoxymethyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methylbenzoic acid?
3-[3-[[4-(3,3-dimethylbutoxymethyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methylbenzoic acid has a molecular weight of 462.59 g/mol, XLogP of 6.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(3,3-dimethylbutoxymethyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methylbenzoic acid is sourced from PubChem (CID 123504617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).