2-[2-(2,6-dimethylphenoxy)ethyl]-3-methylbutanoic acid

C15H22O3 — CID 112508828

IUPAC2-[2-(2,6-dimethylphenoxy)ethyl]-3-methylbutanoic acid
SMILESCc1cccc(C)c1OCCC(C(=O)O)C(C)C
InChIInChI=1S/C15H22O3/c1-10(2)13(15(16)17)8-9-18-14-11(3)6-5-7-12(14)4/h5-7,10,13H,8-9H2,1-4H3,(H,16,17)
InChIKeyIVSCKNSLHMBLKF-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.43
Rot. Bonds6

About 2-[2-(2,6-dimethylphenoxy)ethyl]-3-methylbutanoic acid

2-[2-(2,6-dimethylphenoxy)ethyl]-3-methylbutanoic acid (PubChem CID 112508828) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-[2-(2,6-dimethylphenoxy)ethyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-(2,6-dimethylphenoxy)ethyl]-3-methylbutanoic acid
PubChem CID112508828
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name2-[2-(2,6-dimethylphenoxy)ethyl]-3-methylbutanoic acid
SMILESCc1cccc(C)c1OCCC(C(=O)O)C(C)C
InChIInChI=1S/C15H22O3/c1-10(2)13(15(16)17)8-9-18-14-11(3)6-5-7-12(14)4/h5-7,10,13H,8-9H2,1-4H3,(H,16,17)
InChIKeyIVSCKNSLHMBLKF-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136603
3-(2,6-dimethylphenoxy)-1-phenylpropan-1-ol
CID 116693276
(2R)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 107823695
3-(2,6-dimethylphenoxy)-N-(4-hydroxybutan-2-yl)propanamide
CID 115283597
2-[3-(2,6-dimethylphenoxy)propanoyl-propan-2-ylamino]acetic acid
CID 60831350
2-(3,3-diethoxypropoxy)-1,3-dimethylbenzene
CID 63628446
N-[2-(2,6-dimethylphenoxy)ethyl]-3-methylbutanamide
CID 113100718
2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methoxypropanoic acid
CID 81084522
2-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-3-methylbutanoic acid
CID 112509249
2-phenyl-4-(2,4,6-trimethylphenoxy)butanoic acid
CID 82136541
ethyl 3-(2,6-dimethylphenoxy)propanoate
CID 43173798
6-(2,6-dimethylphenoxy)hexan-3-ol
CID 106802636

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dimethylphenoxy)ethyl]-3-methylbutanoic acid?
The IUPAC name of 2-[2-(2,6-dimethylphenoxy)ethyl]-3-methylbutanoic acid (CID 112508828) is 2-[2-(2,6-dimethylphenoxy)ethyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-(2,6-dimethylphenoxy)ethyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[2-(2,6-dimethylphenoxy)ethyl]-3-methylbutanoic acid is Cc1cccc(C)c1OCCC(C(=O)O)C(C)C.
What is the InChIKey of 2-[2-(2,6-dimethylphenoxy)ethyl]-3-methylbutanoic acid?
The InChIKey is IVSCKNSLHMBLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-10(2)13(15(16)17)8-9-18-14-11(3)6-5-7-12(14)4/h5-7,10,13H,8-9H2,1-4H3,(H,16,17).
What are the key properties of 2-[2-(2,6-dimethylphenoxy)ethyl]-3-methylbutanoic acid?
2-[2-(2,6-dimethylphenoxy)ethyl]-3-methylbutanoic acid has a molecular weight of 250.34 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dimethylphenoxy)ethyl]-3-methylbutanoic acid is sourced from PubChem (CID 112508828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).