2-(3,5,5-trimethylhexyl)benzoic acid

C16H24O2 — CID 22925364

IUPAC2-(3,5,5-trimethylhexyl)benzoic acid
SMILESCC(CCc1ccccc1C(=O)O)CC(C)(C)C
InChIInChI=1S/C16H24O2/c1-12(11-16(2,3)4)9-10-13-7-5-6-8-14(13)15(17)18/h5-8,12H,9-11H2,1-4H3,(H,17,18)
InChIKeySQJLZIALZCNBGZ-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.39
Rot. Bonds5

About 2-(3,5,5-trimethylhexyl)benzoic acid

2-(3,5,5-trimethylhexyl)benzoic acid (PubChem CID 22925364) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 2-(3,5,5-trimethylhexyl)benzoic acid.

Molecular Properties

Compound Name2-(3,5,5-trimethylhexyl)benzoic acid
PubChem CID22925364
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name2-(3,5,5-trimethylhexyl)benzoic acid
SMILESCC(CCc1ccccc1C(=O)O)CC(C)(C)C
InChIInChI=1S/C16H24O2/c1-12(11-16(2,3)4)9-10-13-7-5-6-8-14(13)15(17)18/h5-8,12H,9-11H2,1-4H3,(H,17,18)
InChIKeySQJLZIALZCNBGZ-UHFFFAOYSA-N
XLogP4.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(7-methyloctyl)benzoic acid;3,5,5-trimethylhexyl benzoate
CID 159566327
2-(5-methylhexyl)benzoic acid
CID 122392323
2-(6-methylheptyl)benzoic acid
CID 23133407
2-(3,5-dihydroxy-4-methyloctyl)benzoic acid
CID 68797210
2-(4-hydroxy-3,3-dimethylbutyl)benzoic acid
CID 174996874
2-(3,5,5-trimethylhexoxy)terephthalic acid
CID 141040591
2-[2-[[(2R)-2-aminopropanoyl]amino]ethyl]benzoic acid
CID 78966496
2-[(2R)-2-aminopropyl]benzoic acid
CID 20581914
2-(2-amino-2-methylpropyl)benzoic acid
CID 175240257
azane;2-butylbenzoic acid
CID 174819524
2-(2-methylsulfanylethyl)benzoic acid
CID 115020749
2-amino-2,4-dimethyl-6-[2-(trifluoromethyl)phenyl]hexanoic acid
CID 151744228

Frequently Asked Questions

What is the IUPAC name of 2-(3,5,5-trimethylhexyl)benzoic acid?
The IUPAC name of 2-(3,5,5-trimethylhexyl)benzoic acid (CID 22925364) is 2-(3,5,5-trimethylhexyl)benzoic acid.
What is the SMILES notation for 2-(3,5,5-trimethylhexyl)benzoic acid?
The canonical SMILES for 2-(3,5,5-trimethylhexyl)benzoic acid is CC(CCc1ccccc1C(=O)O)CC(C)(C)C.
What is the InChIKey of 2-(3,5,5-trimethylhexyl)benzoic acid?
The InChIKey is SQJLZIALZCNBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-12(11-16(2,3)4)9-10-13-7-5-6-8-14(13)15(17)18/h5-8,12H,9-11H2,1-4H3,(H,17,18).
What are the key properties of 2-(3,5,5-trimethylhexyl)benzoic acid?
2-(3,5,5-trimethylhexyl)benzoic acid has a molecular weight of 248.37 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5,5-trimethylhexyl)benzoic acid is sourced from PubChem (CID 22925364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).