3-(2,6-dimethylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid

C20H24O3 — CID 133150505

IUPAC3-(2,6-dimethylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid
SMILESCc1cccc(C)c1CC(Oc1ccccc1C(C)C)C(=O)O
InChIInChI=1S/C20H24O3/c1-13(2)16-10-5-6-11-18(16)23-19(20(21)22)12-17-14(3)8-7-9-15(17)4/h5-11,13,19H,12H2,1-4H3,(H,21,22)
InChIKeyYEGVLYJDQQZZNQ-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.50
Rot. Bonds6

About 3-(2,6-dimethylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid

3-(2,6-dimethylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid (PubChem CID 133150505) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid
PubChem CID133150505
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name3-(2,6-dimethylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid
SMILESCc1cccc(C)c1CC(Oc1ccccc1C(C)C)C(=O)O
InChIInChI=1S/C20H24O3/c1-13(2)16-10-5-6-11-18(16)23-19(20(21)22)12-17-14(3)8-7-9-15(17)4/h5-11,13,19H,12H2,1-4H3,(H,21,22)
InChIKeyYEGVLYJDQQZZNQ-UHFFFAOYSA-N
XLogP4.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(2-chlorophenoxy)-3-(2,6-dimethylphenyl)propanoic acid
CID 100527792
(2R)-3-(2,5-dimethylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid
CID 100527362
(2S)-3-(4-butylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid
CID 100549023
(2S)-3-(3-chloro-2-methylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid
CID 100536437
(2R)-3-(4-ethylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid
CID 100530432
(2R)-3-(2,6-dimethylphenyl)-2-(2,3,5-trimethylphenoxy)propanoic acid
CID 100528023
(2S)-3-(2,6-dimethylphenyl)-2-(4-phenylphenoxy)propanoic acid
CID 100527919
(2S)-2-(3,4-dimethylphenoxy)-3-(2,6-dimethylphenyl)propanoic acid
CID 100528037
(2R)-3-(2,6-dimethylphenyl)-2-(4-methoxyphenoxy)propanoic acid
CID 100528002
2-(2-methoxyphenoxy)-3-(2,4,6-trimethylphenyl)propanoic acid
CID 133241387
(2R)-3-(2,6-dimethylphenyl)-2-ethoxypropanoic acid
CID 100528176
(2S)-3-(2-ethylphenyl)-2-(2-methylphenoxy)propanoic acid
CID 100529624

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid?
The IUPAC name of 3-(2,6-dimethylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid (CID 133150505) is 3-(2,6-dimethylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid?
The canonical SMILES for 3-(2,6-dimethylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid is Cc1cccc(C)c1CC(Oc1ccccc1C(C)C)C(=O)O.
What is the InChIKey of 3-(2,6-dimethylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid?
The InChIKey is YEGVLYJDQQZZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-13(2)16-10-5-6-11-18(16)23-19(20(21)22)12-17-14(3)8-7-9-15(17)4/h5-11,13,19H,12H2,1-4H3,(H,21,22).
What are the key properties of 3-(2,6-dimethylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid?
3-(2,6-dimethylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid has a molecular weight of 312.41 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-2-(2-propan-2-ylphenoxy)propanoic acid is sourced from PubChem (CID 133150505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).