3-methyl-4-(4-methylphenyl)pentanoic acid

C13H18O2 — CID 24973489

IUPAC3-methyl-4-(4-methylphenyl)pentanoic acid
SMILESCc1ccc(C(C)C(C)CC(=O)O)cc1
InChIInChI=1S/C13H18O2/c1-9-4-6-12(7-5-9)11(3)10(2)8-13(14)15/h4-7,10-11H,8H2,1-3H3,(H,14,15)
InChIKeyLXJBADJUXWNUGP-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.21
Rot. Bonds4

About 3-methyl-4-(4-methylphenyl)pentanoic acid

3-methyl-4-(4-methylphenyl)pentanoic acid (PubChem CID 24973489) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 3-methyl-4-(4-methylphenyl)pentanoic acid.

Molecular Properties

Compound Name3-methyl-4-(4-methylphenyl)pentanoic acid
PubChem CID24973489
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name3-methyl-4-(4-methylphenyl)pentanoic acid
SMILESCc1ccc(C(C)C(C)CC(=O)O)cc1
InChIInChI=1S/C13H18O2/c1-9-4-6-12(7-5-9)11(3)10(2)8-13(14)15/h4-7,10-11H,8H2,1-3H3,(H,14,15)
InChIKeyLXJBADJUXWNUGP-UHFFFAOYSA-N
XLogP3.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-hydroxy-4-[1-(4-methylphenyl)ethylamino]butanoic acid
CID 103246096
3-(4-methylphenyl)hexanoic acid
CID 23456891
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid
CID 143857654
3-[4-(3,5-dimethylphenyl)phenyl]butanoic acid
CID 82092592
4-amino-3-(4-methylphenyl)hexanoic acid
CID 66097527
4-hydroxy-3-(2-hydroxypropylamino)-4-(4-methylphenyl)butanoic acid
CID 82347440
3-cyclopentyl-3-(4-methylphenyl)propanoic acid
CID 19938398
3-(4-methylphenyl)sulfonylbutanoic acid
CID 15758469
(3R)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid
CID 69228127
2-methylpropanoic acid;1,4-xylene
CID 142846820
3-(ethylamino)-4-hydroxy-4-(4-methylphenyl)butanoic acid
CID 82347443

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-methylphenyl)pentanoic acid?
The IUPAC name of 3-methyl-4-(4-methylphenyl)pentanoic acid (CID 24973489) is 3-methyl-4-(4-methylphenyl)pentanoic acid.
What is the SMILES notation for 3-methyl-4-(4-methylphenyl)pentanoic acid?
The canonical SMILES for 3-methyl-4-(4-methylphenyl)pentanoic acid is Cc1ccc(C(C)C(C)CC(=O)O)cc1.
What is the InChIKey of 3-methyl-4-(4-methylphenyl)pentanoic acid?
The InChIKey is LXJBADJUXWNUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-9-4-6-12(7-5-9)11(3)10(2)8-13(14)15/h4-7,10-11H,8H2,1-3H3,(H,14,15).
What are the key properties of 3-methyl-4-(4-methylphenyl)pentanoic acid?
3-methyl-4-(4-methylphenyl)pentanoic acid has a molecular weight of 206.28 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-methylphenyl)pentanoic acid is sourced from PubChem (CID 24973489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).