2-methyl-5-(2,3,6-trimethylphenoxy)pentanoic acid

C15H22O3 — CID 112511441

IUPAC2-methyl-5-(2,3,6-trimethylphenoxy)pentanoic acid
SMILESCc1ccc(C)c(OCCCC(C)C(=O)O)c1C
InChIInChI=1S/C15H22O3/c1-10-7-8-11(2)14(13(10)4)18-9-5-6-12(3)15(16)17/h7-8,12H,5-6,9H2,1-4H3,(H,16,17)
InChIKeyUWAGCAURUNHUSN-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.49
Rot. Bonds6

About 2-methyl-5-(2,3,6-trimethylphenoxy)pentanoic acid

2-methyl-5-(2,3,6-trimethylphenoxy)pentanoic acid (PubChem CID 112511441) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-methyl-5-(2,3,6-trimethylphenoxy)pentanoic acid.

Molecular Properties

Compound Name2-methyl-5-(2,3,6-trimethylphenoxy)pentanoic acid
PubChem CID112511441
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-methyl-5-(2,3,6-trimethylphenoxy)pentanoic acid
SMILESCc1ccc(C)c(OCCCC(C)C(=O)O)c1C
InChIInChI=1S/C15H22O3/c1-10-7-8-11(2)14(13(10)4)18-9-5-6-12(3)15(16)17/h7-8,12H,5-6,9H2,1-4H3,(H,16,17)
InChIKeyUWAGCAURUNHUSN-UHFFFAOYSA-N
XLogP3.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.49
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

(2S)-5-(2,5-dimethylphenoxy)-2-methylpentanoic acid
CID 92849810
2-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]propanamide
CID 113101086
3-methyl-1-(2,3,6-trimethylphenoxy)butan-2-one
CID 79395306
2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanoic acid
CID 82138794
2-[4-(2,3,6-trimethylphenoxy)butanoylamino]acetic acid
CID 82043625
1-(2-methylpropyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974246
2-(3-bromopropoxy)-1,3,4-trimethylbenzene
CID 43345569
2-(9-bromononoxy)-1,3,4-trimethylbenzene
CID 105343302
2-phenyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]acetamide
CID 113101115
1-[4-(2,3,6-trimethylphenoxy)butyl]aziridine
CID 125464384
2-[2-(2,6-dimethylphenoxy)ethyl]-3-methylbutanoic acid
CID 112508828
8-(4-hydroxyphenoxy)-2-methyloctanoic acid
CID 10220978

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2,3,6-trimethylphenoxy)pentanoic acid?
The IUPAC name of 2-methyl-5-(2,3,6-trimethylphenoxy)pentanoic acid (CID 112511441) is 2-methyl-5-(2,3,6-trimethylphenoxy)pentanoic acid.
What is the SMILES notation for 2-methyl-5-(2,3,6-trimethylphenoxy)pentanoic acid?
The canonical SMILES for 2-methyl-5-(2,3,6-trimethylphenoxy)pentanoic acid is Cc1ccc(C)c(OCCCC(C)C(=O)O)c1C.
What is the InChIKey of 2-methyl-5-(2,3,6-trimethylphenoxy)pentanoic acid?
The InChIKey is UWAGCAURUNHUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-10-7-8-11(2)14(13(10)4)18-9-5-6-12(3)15(16)17/h7-8,12H,5-6,9H2,1-4H3,(H,16,17).
What are the key properties of 2-methyl-5-(2,3,6-trimethylphenoxy)pentanoic acid?
2-methyl-5-(2,3,6-trimethylphenoxy)pentanoic acid has a molecular weight of 250.34 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2,3,6-trimethylphenoxy)pentanoic acid is sourced from PubChem (CID 112511441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).