3-(4-methylphenyl)hexanoic acid

C13H18O2 — CID 23456891

IUPAC3-(4-methylphenyl)hexanoic acid
SMILESCCCC(CC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C13H18O2/c1-3-4-12(9-13(14)15)11-7-5-10(2)6-8-11/h5-8,12H,3-4,9H2,1-2H3,(H,14,15)
InChIKeyQIYBLHJVGANPNQ-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.35
Rot. Bonds5

About 3-(4-methylphenyl)hexanoic acid

3-(4-methylphenyl)hexanoic acid (PubChem CID 23456891) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 3-(4-methylphenyl)hexanoic acid.

Molecular Properties

Compound Name3-(4-methylphenyl)hexanoic acid
PubChem CID23456891
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name3-(4-methylphenyl)hexanoic acid
SMILESCCCC(CC(=O)O)c1ccc(C)cc1
InChIInChI=1S/C13H18O2/c1-3-4-12(9-13(14)15)11-7-5-10(2)6-8-11/h5-8,12H,3-4,9H2,1-2H3,(H,14,15)
InChIKeyQIYBLHJVGANPNQ-UHFFFAOYSA-N
XLogP3.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(1-carboxypentan-2-yl)benzoic acid
CID 83959455
(3R)-5-acetyloxy-3-(4-methylphenyl)pentanoic acid
CID 51050765
3-[4-(4-carboxybutyl)phenyl]hexanoic acid
CID 139936644
3-(3-amino-4-chlorophenyl)hexanoic acid
CID 67216299
3-(3,5-difluorophenyl)hexanoic acid
CID 82081317
3-(2,3-dihydro-1H-inden-5-yl)hexanoic acid
CID 82045624
1-(1-bromopentan-2-yl)-4-methylbenzene
CID 79019482
3-(2-methoxy-5-methylphenyl)hexanoic acid
CID 112501926
3-[2-(aminomethyl)-4-methylphenyl]hexanoic acid
CID 142774633
(3S)-3-(4-fluoro-3-methoxyphenyl)hexanoic acid
CID 67429586
3-(5-methylthiophen-2-yl)hexanoic acid
CID 83957673
3-methyl-4-(4-methylphenyl)pentanoic acid
CID 24973489

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)hexanoic acid?
The IUPAC name of 3-(4-methylphenyl)hexanoic acid (CID 23456891) is 3-(4-methylphenyl)hexanoic acid.
What is the SMILES notation for 3-(4-methylphenyl)hexanoic acid?
The canonical SMILES for 3-(4-methylphenyl)hexanoic acid is CCCC(CC(=O)O)c1ccc(C)cc1.
What is the InChIKey of 3-(4-methylphenyl)hexanoic acid?
The InChIKey is QIYBLHJVGANPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-3-4-12(9-13(14)15)11-7-5-10(2)6-8-11/h5-8,12H,3-4,9H2,1-2H3,(H,14,15).
What are the key properties of 3-(4-methylphenyl)hexanoic acid?
3-(4-methylphenyl)hexanoic acid has a molecular weight of 206.28 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)hexanoic acid is sourced from PubChem (CID 23456891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).