2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid

C18H28O3 — CID 43537499

IUPAC2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
SMILESCC(COc1ccc(C(C)(C)CC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C18H28O3/c1-13(16(19)20)11-21-15-9-7-14(8-10-15)18(5,6)12-17(2,3)4/h7-10,13H,11-12H2,1-6H3,(H,19,20)
InChIKeyMYKXNDQZKHXQCQ-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.50
Rot. Bonds6

About 2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid

2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid (PubChem CID 43537499) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
PubChem CID43537499
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
SMILESCC(COc1ccc(C(C)(C)CC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C18H28O3/c1-13(16(19)20)11-21-15-9-7-14(8-10-15)18(5,6)12-17(2,3)4/h7-10,13H,11-12H2,1-6H3,(H,19,20)
InChIKeyMYKXNDQZKHXQCQ-UHFFFAOYSA-N
XLogP4.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
CID 16778263
(2S)-2-methyl-3-phenoxypropanoic acid
CID 11367349
1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one
CID 43411675
2-chloro-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetic acid
CID 141317147
[(2R)-2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-trimethylazanium
CID 27532172
2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanenitrile
CID 43367422
(2S)-3-(4-chlorophenoxy)-2-methylpropanoic acid
CID 10353214
(2R)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid;(2S)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid
CID 139204486
1-methoxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-amine
CID 107506531
ethyl 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate
CID 17065223
ethyl-[2-hydroxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propyl]-dimethylazanium
CID 43842249
1-(diethylamino)-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
CID 18807375

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid?
The IUPAC name of 2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid (CID 43537499) is 2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid is CC(COc1ccc(C(C)(C)CC(C)(C)C)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid?
The InChIKey is MYKXNDQZKHXQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-13(16(19)20)11-21-15-9-7-14(8-10-15)18(5,6)12-17(2,3)4/h7-10,13H,11-12H2,1-6H3,(H,19,20).
What are the key properties of 2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid?
2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid has a molecular weight of 292.42 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 2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid is sourced from PubChem (CID 43537499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).