2-[2,6-dimethyl-4-[(2R,3R)-3-methyl-4-oxo-4-(4-propylphenyl)butan-2-yl]phenoxy]-2-methylpropanoic acid

C26H34O4 — CID 138649664

IUPAC2-[2,6-dimethyl-4-[(2R,3R)-3-methyl-4-oxo-4-(4-propylphenyl)butan-2-yl]phenoxy]-2-methylpropanoic acid
SMILESCCCc1ccc(C(=O)[C@H](C)[C@@H](C)c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C26H34O4/c1-8-9-20-10-12-21(13-11-20)23(27)19(5)18(4)22-14-16(2)24(17(3)15-22)30-26(6,7)25(28)29/h10-15,18-19H,8-9H2,1-7H3,(H,28,29)/t18-,19-/m1/s1
InChIKeyZLVQMCLNYZGVIC-RTBURBONSA-N
MW410.55 g/mol
LogP6.12
Rot. Bonds9

About 2-[2,6-dimethyl-4-[(2R,3R)-3-methyl-4-oxo-4-(4-propylphenyl)butan-2-yl]phenoxy]-2-methylpropanoic acid

2-[2,6-dimethyl-4-[(2R,3R)-3-methyl-4-oxo-4-(4-propylphenyl)butan-2-yl]phenoxy]-2-methylpropanoic acid (PubChem CID 138649664) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[(2R,3R)-3-methyl-4-oxo-4-(4-propylphenyl)butan-2-yl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[(2R,3R)-3-methyl-4-oxo-4-(4-propylphenyl)butan-2-yl]phenoxy]-2-methylpropanoic acid
PubChem CID138649664
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name2-[2,6-dimethyl-4-[(2R,3R)-3-methyl-4-oxo-4-(4-propylphenyl)butan-2-yl]phenoxy]-2-methylpropanoic acid
SMILESCCCc1ccc(C(=O)[C@H](C)[C@@H](C)c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C26H34O4/c1-8-9-20-10-12-21(13-11-20)23(27)19(5)18(4)22-14-16(2)24(17(3)15-22)30-26(6,7)25(28)29/h10-15,18-19H,8-9H2,1-7H3,(H,28,29)/t18-,19-/m1/s1
InChIKeyZLVQMCLNYZGVIC-RTBURBONSA-N
XLogP6.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[(2R,3R)-3-methyl-4-oxo-4-(4-propylphenyl)butan-2-yl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[(2R,3R)-3-methyl-4-oxo-4-(4-propylphenyl)butan-2-yl]phenoxy]-2-methylpropanoic acid (CID 138649664) is 2-[2,6-dimethyl-4-[(2R,3R)-3-methyl-4-oxo-4-(4-propylphenyl)butan-2-yl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[(2R,3R)-3-methyl-4-oxo-4-(4-propylphenyl)butan-2-yl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[(2R,3R)-3-methyl-4-oxo-4-(4-propylphenyl)butan-2-yl]phenoxy]-2-methylpropanoic acid is CCCc1ccc(C(=O)[C@H](C)[C@@H](C)c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.
What is the InChIKey of 2-[2,6-dimethyl-4-[(2R,3R)-3-methyl-4-oxo-4-(4-propylphenyl)butan-2-yl]phenoxy]-2-methylpropanoic acid?
The InChIKey is ZLVQMCLNYZGVIC-RTBURBONSA-N. The full InChI is InChI=1S/C26H34O4/c1-8-9-20-10-12-21(13-11-20)23(27)19(5)18(4)22-14-16(2)24(17(3)15-22)30-26(6,7)25(28)29/h10-15,18-19H,8-9H2,1-7H3,(H,28,29)/t18-,19-/m1/s1.
What are the key properties of 2-[2,6-dimethyl-4-[(2R,3R)-3-methyl-4-oxo-4-(4-propylphenyl)butan-2-yl]phenoxy]-2-methylpropanoic acid?
2-[2,6-dimethyl-4-[(2R,3R)-3-methyl-4-oxo-4-(4-propylphenyl)butan-2-yl]phenoxy]-2-methylpropanoic acid has a molecular weight of 410.55 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[(2R,3R)-3-methyl-4-oxo-4-(4-propylphenyl)butan-2-yl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 138649664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).