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

C20H32O2 — CID 157308896

IUPAC5-[2-(4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanoic acid
SMILESCC(C)(C)CCCc1ccccc1CCCC(C)(C)C(=O)O
InChIInChI=1S/C20H32O2/c1-19(2,3)14-8-12-16-10-6-7-11-17(16)13-9-15-20(4,5)18(21)22/h6-7,10-11H,8-9,12-15H2,1-5H3,(H,21,22)
InChIKeySJXMKVYJNLHRMG-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.49
Rot. Bonds8

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

5-[2-(4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanoic acid (PubChem CID 157308896) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 5-[2-(4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-[2-(4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanoic acid
PubChem CID157308896
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name5-[2-(4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanoic acid
SMILESCC(C)(C)CCCc1ccccc1CCCC(C)(C)C(=O)O
InChIInChI=1S/C20H32O2/c1-19(2,3)14-8-12-16-10-6-7-11-17(16)13-9-15-20(4,5)18(21)22/h6-7,10-11H,8-9,12-15H2,1-5H3,(H,21,22)
InChIKeySJXMKVYJNLHRMG-UHFFFAOYSA-N
XLogP5.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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
8-[2-(7,7-dimethyl-8-oxononyl)phenyl]-2,2-dimethyloctanoic acid
CID 164594987
5-[2-(4-cyclopropylbutyl)phenyl]-2,2-dimethylpentanoic acid
CID 175871242
1-[4-[2-(5,5-dimethylhexyl)phenyl]butyl]cyclopropane-1-carboxylic acid;7-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylheptanoic acid;6-[2-(5,5-dimethylhexyl)phenyl]-2,2-dimethylhexanoic acid;7-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethylheptanoic acid;8-[2-(7,7-dimethyloctyl)phenyl]-2,2-dimethyloctanoic acid
CID 157481665
6-[2-(5-cyclopropylpentyl)phenyl]-2,2-dimethylhexanoic acid
CID 166652827
5-[5-(4-carboxy-4-methylpentyl)-2,4-dimethylphenyl]-2,2-dimethylpentanoic acid
CID 155596494
2,2-dimethyl-4-(2-methylphenyl)butanoic acid
CID 15063545
7-[2-(7,7-dimethyloctyl)-3,6-dimethylphenyl]-2,2-dimethylheptanoic acid
CID 158756383
6-[5-(5-carboxy-5-methylhexyl)-2,4-dihydroxyphenyl]-2,2-dimethylhexanoic acid
CID 155596302
2,6-bis(4,4-dimethylpentyl)phenol
CID 170103636
8-[5-(7-carboxy-7-methyloctyl)-2,3,4-trimethylphenyl]-2,2-dimethyloctanoic acid
CID 155596473
2-[2-(6,6-dimethylheptyl)phenoxy]-2-methylpropanoic acid
CID 175074587

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanoic acid?
The IUPAC name of 5-[2-(4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanoic acid (CID 157308896) is 5-[2-(4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-[2-(4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-[2-(4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanoic acid is CC(C)(C)CCCc1ccccc1CCCC(C)(C)C(=O)O.
What is the InChIKey of 5-[2-(4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanoic acid?
The InChIKey is SJXMKVYJNLHRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-19(2,3)14-8-12-16-10-6-7-11-17(16)13-9-15-20(4,5)18(21)22/h6-7,10-11H,8-9,12-15H2,1-5H3,(H,21,22).
What are the key properties of 5-[2-(4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanoic acid?
5-[2-(4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanoic acid has a molecular weight of 304.47 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4,4-dimethylpentyl)phenyl]-2,2-dimethylpentanoic acid is sourced from PubChem (CID 157308896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).