4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid

C22H34O4 — CID 90345851

IUPAC4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid
SMILESCCC(CC(C)(C)C(=O)O)c1ccc(C(CC)CC(C)(C)C(=O)O)cc1
InChIInChI=1S/C22H34O4/c1-7-15(13-21(3,4)19(23)24)17-9-11-18(12-10-17)16(8-2)14-22(5,6)20(25)26/h9-12,15-16H,7-8,13-14H2,1-6H3,(H,23,24)(H,25,26)
InChIKeyXUFYOZAVVNBCOF-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.68
Rot. Bonds10

About 4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid

4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid (PubChem CID 90345851) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid
PubChem CID90345851
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid
SMILESCCC(CC(C)(C)C(=O)O)c1ccc(C(CC)CC(C)(C)C(=O)O)cc1
InChIInChI=1S/C22H34O4/c1-7-15(13-21(3,4)19(23)24)17-9-11-18(12-10-17)16(8-2)14-22(5,6)20(25)26/h9-12,15-16H,7-8,13-14H2,1-6H3,(H,23,24)(H,25,26)
InChIKeyXUFYOZAVVNBCOF-UHFFFAOYSA-N
XLogP5.68
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
CID 118632879
2,2-dimethyl-6-phenyl-4-pyridin-4-yloctanoic acid
CID 172972854
2-hydroxy-2-(4-pentan-3-ylphenyl)propanoic acid
CID 59034872
benzyl 2,2-dimethyl-4-phenylhexanoate
CID 20596745
2-phenylpropan-2-yl 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
CID 20813241
4-(6-methoxy-5,5-dimethyl-6-oxohexan-3-yl)benzenesulfonic acid
CID 89374139
4-(4-ethylphenyl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 65297591
3-[3-(4-methoxyphenyl)pentanoylamino]-2,2-dimethylpropanoic acid
CID 120687909
4-(4-tert-butylphenyl)-4-hydroxy-2,2-dimethylbutanoic acid
CID 65298089
dimethyl 2-[[4-(4-hydroxyphenyl)-2,2-dimethylhexanoyl]oxymethyl]propanedioate
CID 54130789
ethane;2-methyl-2-(2-phenylbutyl)pentanedioic acid
CID 90880983
3-[4-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylpropanoic acid
CID 79624226

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid?
The IUPAC name of 4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid (CID 90345851) is 4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid.
What is the SMILES notation for 4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid?
The canonical SMILES for 4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid is CCC(CC(C)(C)C(=O)O)c1ccc(C(CC)CC(C)(C)C(=O)O)cc1.
What is the InChIKey of 4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid?
The InChIKey is XUFYOZAVVNBCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-7-15(13-21(3,4)19(23)24)17-9-11-18(12-10-17)16(8-2)14-22(5,6)20(25)26/h9-12,15-16H,7-8,13-14H2,1-6H3,(H,23,24)(H,25,26).
What are the key properties of 4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid?
4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid has a molecular weight of 362.51 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid is sourced from PubChem (CID 90345851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).