5,5-dimethyl-2-(3-methylphenyl)hexanoic acid

C15H22O2 — CID 79437191

IUPAC5,5-dimethyl-2-(3-methylphenyl)hexanoic acid
SMILESCc1cccc(C(CCC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C15H22O2/c1-11-6-5-7-12(10-11)13(14(16)17)8-9-15(2,3)4/h5-7,10,13H,8-9H2,1-4H3,(H,16,17)
InChIKeyLIXRVODJSPGREC-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.99
Rot. Bonds4

About 5,5-dimethyl-2-(3-methylphenyl)hexanoic acid

5,5-dimethyl-2-(3-methylphenyl)hexanoic acid (PubChem CID 79437191) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 5,5-dimethyl-2-(3-methylphenyl)hexanoic acid.

Molecular Properties

Compound Name5,5-dimethyl-2-(3-methylphenyl)hexanoic acid
PubChem CID79437191
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name5,5-dimethyl-2-(3-methylphenyl)hexanoic acid
SMILESCc1cccc(C(CCC(C)(C)C)C(=O)O)c1
InChIInChI=1S/C15H22O2/c1-11-6-5-7-12(10-11)13(14(16)17)8-9-15(2,3)4/h5-7,10,13H,8-9H2,1-4H3,(H,16,17)
InChIKeyLIXRVODJSPGREC-UHFFFAOYSA-N
XLogP3.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3-methylphenyl)-4-phenylbutanoic acid
CID 79436887
(2S)-5-amino-2-(3-methylphenyl)-5-oxopentanoic acid
CID 176716064
4-ethylsulfonyl-2-(3-methylphenyl)butanoic acid
CID 79436746
2-(3-methylphenyl)-4-(trifluoromethoxy)butanoic acid
CID 79436322
7-(2-hydroxyethylsulfanyl)-6,6-dimethyl-2-(3-methylphenyl)heptanoic acid
CID 171076285
2-(3-methylphenyl)-4-propan-2-ylsulfonylbutanoic acid
CID 106727832
2-(3-methylphenyl)-3-trimethylsilylpropanoic acid
CID 106322983
2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 79437094
(2R)-4-methoxy-2-(3-methylphenyl)-4-oxobutanoic acid
CID 159328207
2-(3-methylphenyl)-4-(oxolan-2-yl)butanoic acid
CID 79436331
2-amino-2-(3-methylphenyl)acetic acid;hydrochloride
CID 24730259
3-fluoro-2,2-dimethyl-3-(3-methylphenyl)propanoic acid
CID 105464052

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(3-methylphenyl)hexanoic acid?
The IUPAC name of 5,5-dimethyl-2-(3-methylphenyl)hexanoic acid (CID 79437191) is 5,5-dimethyl-2-(3-methylphenyl)hexanoic acid.
What is the SMILES notation for 5,5-dimethyl-2-(3-methylphenyl)hexanoic acid?
The canonical SMILES for 5,5-dimethyl-2-(3-methylphenyl)hexanoic acid is Cc1cccc(C(CCC(C)(C)C)C(=O)O)c1.
What is the InChIKey of 5,5-dimethyl-2-(3-methylphenyl)hexanoic acid?
The InChIKey is LIXRVODJSPGREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-11-6-5-7-12(10-11)13(14(16)17)8-9-15(2,3)4/h5-7,10,13H,8-9H2,1-4H3,(H,16,17).
What are the key properties of 5,5-dimethyl-2-(3-methylphenyl)hexanoic acid?
5,5-dimethyl-2-(3-methylphenyl)hexanoic acid has a molecular weight of 234.34 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(3-methylphenyl)hexanoic acid is sourced from PubChem (CID 79437191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).