5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid

C26H34O6 — CID 13050541

IUPAC5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCOc1ccc(-c2ccc(OCCCC(C)(C)C(=O)O)cc2)cc1)C(=O)O
InChIInChI=1S/C26H34O6/c1-25(2,23(27)28)15-5-17-31-21-11-7-19(8-12-21)20-9-13-22(14-10-20)32-18-6-16-26(3,4)24(29)30/h7-14H,5-6,15-18H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyFJCZJUUEWDDUCD-UHFFFAOYSA-N
MW442.55 g/mol
LogP5.89
Rot. Bonds13

About 5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid

5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid (PubChem CID 13050541) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is 5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid
PubChem CID13050541
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Name5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCOc1ccc(-c2ccc(OCCCC(C)(C)C(=O)O)cc2)cc1)C(=O)O
InChIInChI=1S/C26H34O6/c1-25(2,23(27)28)15-5-17-31-21-11-7-19(8-12-21)20-9-13-22(14-10-20)32-18-6-16-26(3,4)24(29)30/h7-14H,5-6,15-18H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyFJCZJUUEWDDUCD-UHFFFAOYSA-N
XLogP5.89
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.55
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-ethylphenoxy)-2,2-dimethylpentanoic acid
CID 22891666
2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid
CID 65254753
2,2-dimethyl-5-(4-methylsulfanylphenoxy)pentanoic acid
CID 65260022
2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid
CID 65259917
6-(4-iodophenoxy)-2,2-dimethylhexanoic acid
CID 106714309
methyl 2,2-dimethyl-5-(4-phenylphenoxy)pentanoate
CID 141200421
5-(4-bromo-3-methylphenoxy)-2,2-dimethylpentanoic acid
CID 83134209
2,2-dimethyl-6-(4-nitrophenoxy)hexanoic acid
CID 106714337
5-(3,5-difluorophenoxy)-2,2-dimethylpentanoic acid
CID 65259869
6-(3,4-dimethylphenoxy)-2,2-dimethylhexanoic acid
CID 106714252
6-(4-butan-2-ylphenoxy)-2,2-dimethylhexanoic acid
CID 107668766
5-[4-(2-hydroxyethoxy)phenoxy]-2-(hydroxymethyl)-2-methylpentanoic acid
CID 59696091

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid?
The IUPAC name of 5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid (CID 13050541) is 5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid is CC(C)(CCCOc1ccc(-c2ccc(OCCCC(C)(C)C(=O)O)cc2)cc1)C(=O)O.
What is the InChIKey of 5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid?
The InChIKey is FJCZJUUEWDDUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O6/c1-25(2,23(27)28)15-5-17-31-21-11-7-19(8-12-21)20-9-13-22(14-10-20)32-18-6-16-26(3,4)24(29)30/h7-14H,5-6,15-18H2,1-4H3,(H,27,28)(H,29,30).
What are the key properties of 5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid?
5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid has a molecular weight of 442.55 g/mol, XLogP of 5.89, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4-carboxy-4-methylpentoxy)phenyl]phenoxy]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 13050541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).