3-methyl-2-(2-methylphenyl)hexanoic acid

C14H20O2 — CID 56997006

IUPAC3-methyl-2-(2-methylphenyl)hexanoic acid
SMILESCCCC(C)C(C(=O)O)c1ccccc1C
InChIInChI=1S/C14H20O2/c1-4-7-11(3)13(14(15)16)12-9-6-5-8-10(12)2/h5-6,8-9,11,13H,4,7H2,1-3H3,(H,15,16)
InChIKeyMYFUJXMMOKRSNM-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.60
Rot. Bonds5

About 3-methyl-2-(2-methylphenyl)hexanoic acid

3-methyl-2-(2-methylphenyl)hexanoic acid (PubChem CID 56997006) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 3-methyl-2-(2-methylphenyl)hexanoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-methylphenyl)hexanoic acid
PubChem CID56997006
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name3-methyl-2-(2-methylphenyl)hexanoic acid
SMILESCCCC(C)C(C(=O)O)c1ccccc1C
InChIInChI=1S/C14H20O2/c1-4-7-11(3)13(14(15)16)12-9-6-5-8-10(12)2/h5-6,8-9,11,13H,4,7H2,1-3H3,(H,15,16)
InChIKeyMYFUJXMMOKRSNM-UHFFFAOYSA-N
XLogP3.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-methyl-10-pentan-2-ylcyclodeca-1,3,5,7,9-pentaene
CID 123216377
2-methyl-1-(2-methylphenyl)pentan-1-amine
CID 115794811
2-(2-iodophenyl)-3-methylnonanoic acid
CID 91011981
3-methyl-2-(2-methylphenyl)hexan-1-amine
CID 107886318
3-ethoxy-2-(2-methylphenyl)-3-oxopropanoic acid
CID 103974778
[2-[1-(2-methylphenyl)butyl]phenyl] hydrogen carbonate
CID 19379220
2-chloro-2-(2-methylphenyl)acetic acid
CID 23338325
2-[[(1R)-1-(2-methylphenyl)ethyl]amino]-N-pentan-2-ylpropanamide
CID 81374940
2-[hydroxy-(2-methylphenyl)methyl]-3-methylbutanoic acid
CID 62396840
(2S,3S)-2-amino-3-(2-methylphenyl)butanoic acid
CID 14598183
2-(2-amino-3-fluorophenyl)-3-methylnonanoic acid
CID 106988006
2-(aminomethyl)-N-[(1R)-1-(2-methylphenyl)ethyl]pentanamide
CID 81374264

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methylphenyl)hexanoic acid?
The IUPAC name of 3-methyl-2-(2-methylphenyl)hexanoic acid (CID 56997006) is 3-methyl-2-(2-methylphenyl)hexanoic acid.
What is the SMILES notation for 3-methyl-2-(2-methylphenyl)hexanoic acid?
The canonical SMILES for 3-methyl-2-(2-methylphenyl)hexanoic acid is CCCC(C)C(C(=O)O)c1ccccc1C.
What is the InChIKey of 3-methyl-2-(2-methylphenyl)hexanoic acid?
The InChIKey is MYFUJXMMOKRSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-4-7-11(3)13(14(15)16)12-9-6-5-8-10(12)2/h5-6,8-9,11,13H,4,7H2,1-3H3,(H,15,16).
What are the key properties of 3-methyl-2-(2-methylphenyl)hexanoic acid?
3-methyl-2-(2-methylphenyl)hexanoic acid has a molecular weight of 220.31 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-methylphenyl)hexanoic acid is sourced from PubChem (CID 56997006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).