5-[3-(4-carboxy-4-methylpentyl)-4-hydroxyphenyl]-2,2-dimethylpentanoic acid

C20H30O5 — CID 155596184

IUPAC5-[3-(4-carboxy-4-methylpentyl)-4-hydroxyphenyl]-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCc1ccc(O)c(CCCC(C)(C)C(=O)O)c1)C(=O)O
InChIInChI=1S/C20H30O5/c1-19(2,17(22)23)11-5-7-14-9-10-16(21)15(13-14)8-6-12-20(3,4)18(24)25/h9-10,13,21H,5-8,11-12H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyPEXYJFYUXOSYCY-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.26
Rot. Bonds10

About 5-[3-(4-carboxy-4-methylpentyl)-4-hydroxyphenyl]-2,2-dimethylpentanoic acid

5-[3-(4-carboxy-4-methylpentyl)-4-hydroxyphenyl]-2,2-dimethylpentanoic acid (PubChem CID 155596184) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 5-[3-(4-carboxy-4-methylpentyl)-4-hydroxyphenyl]-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[3-(4-carboxy-4-methylpentyl)-4-hydroxyphenyl]-2,2-dimethylpentanoic acid
PubChem CID155596184
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name5-[3-(4-carboxy-4-methylpentyl)-4-hydroxyphenyl]-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCc1ccc(O)c(CCCC(C)(C)C(=O)O)c1)C(=O)O
InChIInChI=1S/C20H30O5/c1-19(2,17(22)23)11-5-7-14-9-10-16(21)15(13-14)8-6-12-20(3,4)18(24)25/h9-10,13,21H,5-8,11-12H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyPEXYJFYUXOSYCY-UHFFFAOYSA-N
XLogP4.26
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

7-[3-(5-carboxy-5-methylhexyl)-4-hydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155596139
8-[2-(7-carboxy-7-methyloctyl)-4,5-dihydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155771079
6-[5-(5-carboxy-5-methylhexyl)-2,4-dihydroxyphenyl]-2,2-dimethylhexanoic acid
CID 155596302
8-[3-(7-carboxy-7-methyloctyl)-4,5-dihydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155596392
5-[4-(4,4-dimethyl-5-oxohexyl)phenyl]-2,2-dimethylpentanoic acid
CID 164595150
7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid
CID 155770738
5-[5-(4-carboxy-4-methylpentyl)-2,4-dimethylphenyl]-2,2-dimethylpentanoic acid
CID 155596494
5-[2-(4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanoic acid
CID 157308896
5-[4-hydroxy-3-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]-2,2-dimethylpentanoic acid
CID 175258132
8-[2-(7-carboxy-7-methyloctyl)-3,4-dihydroxyphenyl]-2,2-dimethyloctanoic acid
CID 155771131
4-nonyl-2-pentylphenol
CID 86162849
8-[2-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethyloctanoic acid;7-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5-carboxy-5-methylhexyl)phenyl]-2,2-dimethylhexanoic acid;8-[2-(7-carboxy-7-methyloctyl)phenyl]-2,2-dimethyloctanoic acid;5-[2-(4-carboxy-4-methylpentyl)phenyl]-2,2-dimethylpentanoic acid;methane
CID 167622664

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-carboxy-4-methylpentyl)-4-hydroxyphenyl]-2,2-dimethylpentanoic acid?
The IUPAC name of 5-[3-(4-carboxy-4-methylpentyl)-4-hydroxyphenyl]-2,2-dimethylpentanoic acid (CID 155596184) is 5-[3-(4-carboxy-4-methylpentyl)-4-hydroxyphenyl]-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-[3-(4-carboxy-4-methylpentyl)-4-hydroxyphenyl]-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-[3-(4-carboxy-4-methylpentyl)-4-hydroxyphenyl]-2,2-dimethylpentanoic acid is CC(C)(CCCc1ccc(O)c(CCCC(C)(C)C(=O)O)c1)C(=O)O.
What is the InChIKey of 5-[3-(4-carboxy-4-methylpentyl)-4-hydroxyphenyl]-2,2-dimethylpentanoic acid?
The InChIKey is PEXYJFYUXOSYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5/c1-19(2,17(22)23)11-5-7-14-9-10-16(21)15(13-14)8-6-12-20(3,4)18(24)25/h9-10,13,21H,5-8,11-12H2,1-4H3,(H,22,23)(H,24,25).
What are the key properties of 5-[3-(4-carboxy-4-methylpentyl)-4-hydroxyphenyl]-2,2-dimethylpentanoic acid?
5-[3-(4-carboxy-4-methylpentyl)-4-hydroxyphenyl]-2,2-dimethylpentanoic acid has a molecular weight of 350.46 g/mol, XLogP of 4.26, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-carboxy-4-methylpentyl)-4-hydroxyphenyl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 155596184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).