3-(4-tert-butylphenyl)-5-methylhexanoic acid

C17H26O2 — CID 112501917

IUPAC3-(4-tert-butylphenyl)-5-methylhexanoic acid
SMILESCC(C)CC(CC(=O)O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H26O2/c1-12(2)10-14(11-16(18)19)13-6-8-15(9-7-13)17(3,4)5/h6-9,12,14H,10-11H2,1-5H3,(H,18,19)
InChIKeyQEZUSZFRGGTJJS-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.59
Rot. Bonds5

About 3-(4-tert-butylphenyl)-5-methylhexanoic acid

3-(4-tert-butylphenyl)-5-methylhexanoic acid (PubChem CID 112501917) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-methylhexanoic acid.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-methylhexanoic acid
PubChem CID112501917
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name3-(4-tert-butylphenyl)-5-methylhexanoic acid
SMILESCC(C)CC(CC(=O)O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H26O2/c1-12(2)10-14(11-16(18)19)13-6-8-15(9-7-13)17(3,4)5/h6-9,12,14H,10-11H2,1-5H3,(H,18,19)
InChIKeyQEZUSZFRGGTJJS-UHFFFAOYSA-N
XLogP4.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-(4-tert-butylphenyl)-5-methylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-tert-butylphenyl)-3-chloropropanoic acid
CID 82366777
5-methyl-3-(2-methyl-5-propan-2-ylphenyl)hexanoic acid
CID 112516981
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhexanoic acid
CID 82045596
5-amino-4-(4-tert-butylphenyl)pentanoic acid
CID 112518671
3-[(4-tert-butylbenzoyl)amino]butanoic acid
CID 18370033
3-(4-bromophenyl)-5,5-dihydroxypentanoic acid;ethane
CID 90862250
3-(4-chlorophenyl)-5,5-dimethylhexanoic acid
CID 82298975
2-(4-tert-butylphenyl)-2-hydroxyacetic acid
CID 20532744
5-(4-tert-butylanilino)-3-methyl-5-oxopentanoic acid
CID 62965373
(2R)-2-(4-tert-butylphenyl)-3-hydroxypropanoic acid
CID 129412348
3-(4-methylsulfanylphenyl)pentanedioic acid
CID 175520589
4-(1-carboxypentan-2-yl)benzoic acid
CID 83959455

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-methylhexanoic acid?
The IUPAC name of 3-(4-tert-butylphenyl)-5-methylhexanoic acid (CID 112501917) is 3-(4-tert-butylphenyl)-5-methylhexanoic acid.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-methylhexanoic acid?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-methylhexanoic acid is CC(C)CC(CC(=O)O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-methylhexanoic acid?
The InChIKey is QEZUSZFRGGTJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-12(2)10-14(11-16(18)19)13-6-8-15(9-7-13)17(3,4)5/h6-9,12,14H,10-11H2,1-5H3,(H,18,19).
What are the key properties of 3-(4-tert-butylphenyl)-5-methylhexanoic acid?
3-(4-tert-butylphenyl)-5-methylhexanoic acid has a molecular weight of 262.39 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-methylhexanoic acid is sourced from PubChem (CID 112501917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).