2-[(3,4-dimethylphenyl)methyl]-2-methylpentanoic acid

C15H22O2 — CID 62739730

IUPAC2-[(3,4-dimethylphenyl)methyl]-2-methylpentanoic acid
SMILESCCCC(C)(Cc1ccc(C)c(C)c1)C(=O)O
InChIInChI=1S/C15H22O2/c1-5-8-15(4,14(16)17)10-13-7-6-11(2)12(3)9-13/h6-7,9H,5,8,10H2,1-4H3,(H,16,17)
InChIKeyHNHIOOVJDOUNCQ-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.74
Rot. Bonds5

About 2-[(3,4-dimethylphenyl)methyl]-2-methylpentanoic acid

2-[(3,4-dimethylphenyl)methyl]-2-methylpentanoic acid (PubChem CID 62739730) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)methyl]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)methyl]-2-methylpentanoic acid
PubChem CID62739730
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name2-[(3,4-dimethylphenyl)methyl]-2-methylpentanoic acid
SMILESCCCC(C)(Cc1ccc(C)c(C)c1)C(=O)O
InChIInChI=1S/C15H22O2/c1-5-8-15(4,14(16)17)10-13-7-6-11(2)12(3)9-13/h6-7,9H,5,8,10H2,1-4H3,(H,16,17)
InChIKeyHNHIOOVJDOUNCQ-UHFFFAOYSA-N
XLogP3.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(4-chloro-3-fluorophenyl)methyl]-2-methylpentanoic acid
CID 107883005
2-methyl-2-[(2-methylphenyl)methyl]pentanoic acid
CID 62738371
2-[(3-methoxyphenyl)methyl]-2-methylpentanoic acid
CID 62739211
2-methyl-2-[(3-nitrophenyl)methyl]pentanoic acid
CID 55106772
2-[(2,5-difluorophenyl)methyl]-2-methylpentanoic acid
CID 62740066
2-[(5-bromo-3-pyridinyl)methyl]-2-methylpentanoic acid
CID 104800669
2-(3,4-dimethylanilino)-2-methylpentanoic acid
CID 71564825
4-(2,2-dimethylpropyl)-1,2-dimethylbenzene;ethane
CID 157353786
(2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid
CID 58422825
2-(3,4-dimethylphenoxy)-2-methylpentanoic acid
CID 114992362
2-[(5-chloro-2-fluorophenyl)methyl]-2-methylpentanoic acid
CID 103047305
3-[(3,4-dimethylphenyl)methyl]-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid
CID 68578993

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-2-methylpentanoic acid?
The IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-2-methylpentanoic acid (CID 62739730) is 2-[(3,4-dimethylphenyl)methyl]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)methyl]-2-methylpentanoic acid?
The canonical SMILES for 2-[(3,4-dimethylphenyl)methyl]-2-methylpentanoic acid is CCCC(C)(Cc1ccc(C)c(C)c1)C(=O)O.
What is the InChIKey of 2-[(3,4-dimethylphenyl)methyl]-2-methylpentanoic acid?
The InChIKey is HNHIOOVJDOUNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-5-8-15(4,14(16)17)10-13-7-6-11(2)12(3)9-13/h6-7,9H,5,8,10H2,1-4H3,(H,16,17).
What are the key properties of 2-[(3,4-dimethylphenyl)methyl]-2-methylpentanoic acid?
2-[(3,4-dimethylphenyl)methyl]-2-methylpentanoic acid has a molecular weight of 234.34 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)methyl]-2-methylpentanoic acid is sourced from PubChem (CID 62739730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).