(2R,4R)-2-methyl-4-phenylhexanoic acid

C13H18O2 — CID 134848322

IUPAC(2R,4R)-2-methyl-4-phenylhexanoic acid
SMILESCC[C@H](C[C@@H](C)C(=O)O)c1ccccc1
InChIInChI=1S/C13H18O2/c1-3-11(9-10(2)13(14)15)12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H,14,15)/t10-,11-/m1/s1
InChIKeyADLMQKUCLCUQKZ-GHMZBOCLSA-N
MW206.28 g/mol
LogP3.29
Rot. Bonds5

About (2R,4R)-2-methyl-4-phenylhexanoic acid

(2R,4R)-2-methyl-4-phenylhexanoic acid (PubChem CID 134848322) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (2R,4R)-2-methyl-4-phenylhexanoic acid.

Molecular Properties

Compound Name(2R,4R)-2-methyl-4-phenylhexanoic acid
PubChem CID134848322
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(2R,4R)-2-methyl-4-phenylhexanoic acid
SMILESCC[C@H](C[C@@H](C)C(=O)O)c1ccccc1
InChIInChI=1S/C13H18O2/c1-3-11(9-10(2)13(14)15)12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H,14,15)/t10-,11-/m1/s1
InChIKeyADLMQKUCLCUQKZ-GHMZBOCLSA-N
XLogP3.29
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 ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-methyl-4-phenylhexanoate
CID 59456763
2-methyl-3-(3-phenylpentanoylamino)propanoic acid
CID 119237250
4-(5-phenylhexan-3-yl)benzoic acid
CID 20813389
deuterioethyne;2-ethyl-4-phenylhexanoic acid
CID 91035178
2-methyl-4-phenyldeca-6,8-dienoic acid
CID 58782939
ethane;methane;5-methylheptan-3-ylbenzene
CID 168921698
(1-fluoro-1-phenylpentan-3-yl)benzene
CID 150013028
(2S)-4-methyl-2-(3-phenylpentanoylamino)pentanoic acid
CID 119362028
ethane;3-phenylpentanoic acid
CID 142147200
2-(1,3-diphenylpentyl)propanedioyl dibromide
CID 140733677
azane;pentan-3-ylbenzene
CID 19774895
hydrogen peroxide;1-phenylbutan-2-ylbenzene
CID 19777291

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-methyl-4-phenylhexanoic acid?
The IUPAC name of (2R,4R)-2-methyl-4-phenylhexanoic acid (CID 134848322) is (2R,4R)-2-methyl-4-phenylhexanoic acid.
What is the SMILES notation for (2R,4R)-2-methyl-4-phenylhexanoic acid?
The canonical SMILES for (2R,4R)-2-methyl-4-phenylhexanoic acid is CC[C@H](C[C@@H](C)C(=O)O)c1ccccc1.
What is the InChIKey of (2R,4R)-2-methyl-4-phenylhexanoic acid?
The InChIKey is ADLMQKUCLCUQKZ-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H18O2/c1-3-11(9-10(2)13(14)15)12-7-5-4-6-8-12/h4-8,10-11H,3,9H2,1-2H3,(H,14,15)/t10-,11-/m1/s1.
What are the key properties of (2R,4R)-2-methyl-4-phenylhexanoic acid?
(2R,4R)-2-methyl-4-phenylhexanoic acid has a molecular weight of 206.28 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-methyl-4-phenylhexanoic acid is sourced from PubChem (CID 134848322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).