(2R)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid;(2S)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid

C36H56O6 — CID 139204486

IUPAC(2R)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid;(2S)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid
SMILESCC[C@@H](Oc1ccc(C(C)(C)CC(C)(C)C)cc1)C(=O)O.CC[C@H](Oc1ccc(C(C)(C)CC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/2C18H28O3/c2*1-7-15(16(19)20)21-14-10-8-13(9-11-14)18(5,6)12-17(2,3)4/h2*8-11,15H,7,12H2,1-6H3,(H,19,20)/t2*15-/m10/s1
InChIKeyGHCOZZCGXIAYNZ-ZWZQDMJTSA-N
MW584.84 g/mol
LogP9.28
Rot. Bonds12

About (2R)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid;(2S)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid

(2R)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid;(2S)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid (PubChem CID 139204486) has the molecular formula C36H56O6 and a molecular weight of 584.84 g/mol. Its IUPAC name is (2R)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid;(2S)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid;(2S)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid
PubChem CID139204486
Molecular FormulaC36H56O6
Molecular Weight584.84 g/mol
Exact Mass584.41
IUPAC Name(2R)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid;(2S)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid
SMILESCC[C@@H](Oc1ccc(C(C)(C)CC(C)(C)C)cc1)C(=O)O.CC[C@H](Oc1ccc(C(C)(C)CC(C)(C)C)cc1)C(=O)O
InChIInChI=1S/2C18H28O3/c2*1-7-15(16(19)20)21-14-10-8-13(9-11-14)18(5,6)12-17(2,3)4/h2*8-11,15H,7,12H2,1-6H3,(H,19,20)/t2*15-/m10/s1
InChIKeyGHCOZZCGXIAYNZ-ZWZQDMJTSA-N
XLogP9.28
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.84
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetic acid
CID 141317147
2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanimidamide
CID 63524867
7-(4-chlorophenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]heptanoic acid
CID 67908291
(2S)-2-(4-bromophenoxy)butanoic acid
CID 7832525
2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
CID 43537499
2-[4-(1-hydroxyethyl)phenoxy]butanoic acid
CID 64661160
2-[4-(4-hydroxyphenyl)phenoxy]butanoic acid
CID 69203842
(2R)-2-[3-methyl-4-(2-methylbutan-2-yl)phenoxy]butanoic acid
CID 6938805
3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
CID 16778263
(2R)-2-(4-nitrophenoxy)butanoic acid
CID 7019234
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanoic acid
CID 95795032
(E)-but-2-enedioic acid;2-phenoxybutanoic acid
CID 162331423

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid;(2S)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid?
The IUPAC name of (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) is (2R)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid;(2S)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid.
What is the SMILES notation for (2R)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid;(2S)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid?
The canonical SMILES for (2R)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid;(2S)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid is CC[C@@H](Oc1ccc(C(C)(C)CC(C)(C)C)cc1)C(=O)O.CC[C@H](Oc1ccc(C(C)(C)CC(C)(C)C)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid;(2S)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid?
The InChIKey is GHCOZZCGXIAYNZ-ZWZQDMJTSA-N. The full InChI is InChI=1S/2C18H28O3/c2*1-7-15(16(19)20)21-14-10-8-13(9-11-14)18(5,6)12-17(2,3)4/h2*8-11,15H,7,12H2,1-6H3,(H,19,20)/t2*15-/m10/s1.
What are the key properties of (2R)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid;(2S)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid?
(2R)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid;(2S)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid has a molecular weight of 584.84 g/mol, XLogP of 9.28, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid;(2S)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]butanoic acid is sourced from PubChem (CID 139204486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).