(2S)-5-(2,5-dimethylphenoxy)-2-methylpentanoic acid

C14H20O3 — CID 92849810

IUPAC(2S)-5-(2,5-dimethylphenoxy)-2-methylpentanoic acid
SMILESCc1ccc(C)c(OCCC[C@H](C)C(=O)O)c1
InChIInChI=1S/C14H20O3/c1-10-6-7-11(2)13(9-10)17-8-4-5-12(3)14(15)16/h6-7,9,12H,4-5,8H2,1-3H3,(H,15,16)/t12-/m0/s1
InChIKeyYPKNINLCQRFXPQ-LBPRGKRZSA-N
MW236.31 g/mol
LogP3.18
Rot. Bonds6

About (2S)-5-(2,5-dimethylphenoxy)-2-methylpentanoic acid

(2S)-5-(2,5-dimethylphenoxy)-2-methylpentanoic acid (PubChem CID 92849810) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (2S)-5-(2,5-dimethylphenoxy)-2-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-5-(2,5-dimethylphenoxy)-2-methylpentanoic acid
PubChem CID92849810
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(2S)-5-(2,5-dimethylphenoxy)-2-methylpentanoic acid
SMILESCc1ccc(C)c(OCCC[C@H](C)C(=O)O)c1
InChIInChI=1S/C14H20O3/c1-10-6-7-11(2)13(9-10)17-8-4-5-12(3)14(15)16/h6-7,9,12H,4-5,8H2,1-3H3,(H,15,16)/t12-/m0/s1
InChIKeyYPKNINLCQRFXPQ-LBPRGKRZSA-N
XLogP3.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dimethylphenoxy)-2-methylpropanoic acid
CID 43537634
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
ethyl (2R)-5-(2,5-dimethylphenoxy)-2-ethylpentanoate
CID 101154521
(2R)-2-[3-(2,5-dimethylphenoxy)propanoylamino]propanoic acid
CID 54991126
2-(cyclopropylamino)-4-(2,5-dimethylphenoxy)butanoic acid
CID 55143193
6-(2,5-dimethylphenoxy)-2-oxohexanoic acid
CID 57182380
(2S)-2-[5-(2,5-dimethylphenoxy)pentanoylamino]-3-methylbutanoic acid
CID 119359679
propan-2-yl 3-(2,5-dimethylphenoxy)propanoate
CID 112722920
1-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutyl)urea
CID 112973500
N-butan-2-yl-4-(2,5-dimethylphenoxy)butan-1-amine;oxalic acid
CID 2935414
2-(5-chloropentoxy)-1,4-dimethylbenzene
CID 43168528
methyl 2-amino-4-(2,5-dimethylphenoxy)butanoate
CID 63040839

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(2,5-dimethylphenoxy)-2-methylpentanoic acid?
The IUPAC name of (2S)-5-(2,5-dimethylphenoxy)-2-methylpentanoic acid (CID 92849810) is (2S)-5-(2,5-dimethylphenoxy)-2-methylpentanoic acid.
What is the SMILES notation for (2S)-5-(2,5-dimethylphenoxy)-2-methylpentanoic acid?
The canonical SMILES for (2S)-5-(2,5-dimethylphenoxy)-2-methylpentanoic acid is Cc1ccc(C)c(OCCC[C@H](C)C(=O)O)c1.
What is the InChIKey of (2S)-5-(2,5-dimethylphenoxy)-2-methylpentanoic acid?
The InChIKey is YPKNINLCQRFXPQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20O3/c1-10-6-7-11(2)13(9-10)17-8-4-5-12(3)14(15)16/h6-7,9,12H,4-5,8H2,1-3H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-5-(2,5-dimethylphenoxy)-2-methylpentanoic acid?
(2S)-5-(2,5-dimethylphenoxy)-2-methylpentanoic acid has a molecular weight of 236.31 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(2,5-dimethylphenoxy)-2-methylpentanoic acid is sourced from PubChem (CID 92849810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).