5-[4-(4,4-dimethyl-5-oxohexyl)phenyl]-2,2-dimethylpentanoic acid

C21H32O3 — CID 164595150

IUPAC5-[4-(4,4-dimethyl-5-oxohexyl)phenyl]-2,2-dimethylpentanoic acid
SMILESCC(=O)C(C)(C)CCCc1ccc(CCCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C21H32O3/c1-16(22)20(2,3)14-6-8-17-10-12-18(13-11-17)9-7-15-21(4,5)19(23)24/h10-13H,6-9,14-15H2,1-5H3,(H,23,24)
InChIKeyUYDSHQZCAXJNJM-UHFFFAOYSA-N
MW332.48 g/mol
LogP5.06
Rot. Bonds10

About 5-[4-(4,4-dimethyl-5-oxohexyl)phenyl]-2,2-dimethylpentanoic acid

5-[4-(4,4-dimethyl-5-oxohexyl)phenyl]-2,2-dimethylpentanoic acid (PubChem CID 164595150) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 5-[4-(4,4-dimethyl-5-oxohexyl)phenyl]-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[4-(4,4-dimethyl-5-oxohexyl)phenyl]-2,2-dimethylpentanoic acid
PubChem CID164595150
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name5-[4-(4,4-dimethyl-5-oxohexyl)phenyl]-2,2-dimethylpentanoic acid
SMILESCC(=O)C(C)(C)CCCc1ccc(CCCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C21H32O3/c1-16(22)20(2,3)14-6-8-17-10-12-18(13-11-17)9-7-15-21(4,5)19(23)24/h10-13H,6-9,14-15H2,1-5H3,(H,23,24)
InChIKeyUYDSHQZCAXJNJM-UHFFFAOYSA-N
XLogP5.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-[4-(6,6-dimethyl-7-oxooctyl)phenyl]-2,2-dimethylheptanoic acid
CID 164594943
8-[2-(7,7-dimethyl-8-oxononyl)phenyl]-2,2-dimethyloctanoic acid
CID 164594987
7-(4-methoxyphenyl)-2,2-dimethylheptanoic acid
CID 139937428
5-[3-(4-carboxy-4-methylpentyl)-4-hydroxyphenyl]-2,2-dimethylpentanoic acid
CID 155596184
7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid
CID 155770738
2,2-dimethyl-7-[4-[4-(1-methylcyclopropyl)butyl]phenyl]heptanoic acid
CID 170139606
2,2-dimethyl-7-[4-[5-(1-methylcyclopropyl)pentyl]phenyl]heptanoic acid
CID 170139630
4-[2-(4-ethylphenyl)ethylamino]-2,2-dimethylbutanoic acid
CID 115221175
2,2,11,11-tetramethyl-7,12-dioxotridecanoic acid
CID 59356091
7-[3-(5-carboxy-5-methylhexyl)-4-hydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155596139
ethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate
CID 15721442
5-[2-(4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanoic acid
CID 157308896

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4,4-dimethyl-5-oxohexyl)phenyl]-2,2-dimethylpentanoic acid?
The IUPAC name of 5-[4-(4,4-dimethyl-5-oxohexyl)phenyl]-2,2-dimethylpentanoic acid (CID 164595150) is 5-[4-(4,4-dimethyl-5-oxohexyl)phenyl]-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-[4-(4,4-dimethyl-5-oxohexyl)phenyl]-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-[4-(4,4-dimethyl-5-oxohexyl)phenyl]-2,2-dimethylpentanoic acid is CC(=O)C(C)(C)CCCc1ccc(CCCC(C)(C)C(=O)O)cc1.
What is the InChIKey of 5-[4-(4,4-dimethyl-5-oxohexyl)phenyl]-2,2-dimethylpentanoic acid?
The InChIKey is UYDSHQZCAXJNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-16(22)20(2,3)14-6-8-17-10-12-18(13-11-17)9-7-15-21(4,5)19(23)24/h10-13H,6-9,14-15H2,1-5H3,(H,23,24).
What are the key properties of 5-[4-(4,4-dimethyl-5-oxohexyl)phenyl]-2,2-dimethylpentanoic acid?
5-[4-(4,4-dimethyl-5-oxohexyl)phenyl]-2,2-dimethylpentanoic acid has a molecular weight of 332.48 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4,4-dimethyl-5-oxohexyl)phenyl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 164595150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).