2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid

C24H36O8S — CID 174260329

IUPAC2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid
SMILESCCOC(=O)Cc1cccc(C(C)(CCCC(C)(C)CS(=O)(=O)CC(=O)OCC)C(=O)O)c1
InChIInChI=1S/C24H36O8S/c1-6-31-20(25)15-18-10-8-11-19(14-18)24(5,22(27)28)13-9-12-23(3,4)17-33(29,30)16-21(26)32-7-2/h8,10-11,14H,6-7,9,12-13,15-17H2,1-5H3,(H,27,28)
InChIKeyPKBYSUUNUQYIDV-UHFFFAOYSA-N
MW484.61 g/mol
LogP3.31
Rot. Bonds14

About 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid

2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid (PubChem CID 174260329) has the molecular formula C24H36O8S and a molecular weight of 484.61 g/mol. Its IUPAC name is 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid.

Molecular Properties

Compound Name2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid
PubChem CID174260329
Molecular FormulaC24H36O8S
Molecular Weight484.61 g/mol
Exact Mass484.21
IUPAC Name2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid
SMILESCCOC(=O)Cc1cccc(C(C)(CCCC(C)(C)CS(=O)(=O)CC(=O)OCC)C(=O)O)c1
InChIInChI=1S/C24H36O8S/c1-6-31-20(25)15-18-10-8-11-19(14-18)24(5,22(27)28)13-9-12-23(3,4)17-33(29,30)16-21(26)32-7-2/h8,10-11,14H,6-7,9,12-13,15-17H2,1-5H3,(H,27,28)
InChIKeyPKBYSUUNUQYIDV-UHFFFAOYSA-N
XLogP3.31
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid with MolForge

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Related Compounds

tert-butyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate
CID 171077340
ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]acetate
CID 171076297
(2R)-7-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-2-[3-[(2R)-2-hydroxypropyl]phenyl]-2,6,6-trimethylheptanoic acid
CID 174263873
benzyl 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)oxy-2-methylbutanoate
CID 171077476
2-[3-(3-ethoxy-3-oxopropyl)phenyl]-5,5-difluoro-7-(2-hydroxyethylsulfonyl)-2,6,6-trimethylheptanoic acid
CID 171076151
7-[2-[tert-butyl(diphenyl)silyl]oxyethylsulfonyl]-2-[3-(4-methoxy-3-methyl-4-oxobutyl)phenyl]-2,6,6-trimethylheptanoic acid
CID 171077891
ethyl 3-[3-[7-(2-hydroxyethylsulfonyl)-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]-2-methylpropanoate
CID 171076768
benzyl 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-8-hydroxy-2,7,7-trimethyloctanoate
CID 171077411
(2R)-7-(2-hydroxyethylsulfonyl)-N',2,6,6-tetramethyl-2-(3-propylphenyl)heptanehydrazide
CID 174263551
[2-but-1-en-2-yl-6-carboxy-6-[4-(2-ethoxy-2-oxoethyl)phenyl]-2-methylheptyl]-methylazanium
CID 171078141
ethyl 2-phenylacetate
CID 7590
butyl 2-[3-(2-ethoxy-2-oxoethoxy)phenyl]-7-hydroxy-2,6,6-trimethylheptanoate
CID 176798709

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid?
The IUPAC name of 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid (CID 174260329) is 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid.
What is the SMILES notation for 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid?
The canonical SMILES for 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid is CCOC(=O)Cc1cccc(C(C)(CCCC(C)(C)CS(=O)(=O)CC(=O)OCC)C(=O)O)c1.
What is the InChIKey of 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid?
The InChIKey is PKBYSUUNUQYIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O8S/c1-6-31-20(25)15-18-10-8-11-19(14-18)24(5,22(27)28)13-9-12-23(3,4)17-33(29,30)16-21(26)32-7-2/h8,10-11,14H,6-7,9,12-13,15-17H2,1-5H3,(H,27,28).
What are the key properties of 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid?
2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid has a molecular weight of 484.61 g/mol, XLogP of 3.31, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethoxy-2-oxoethyl)phenyl]-7-(2-ethoxy-2-oxoethyl)sulfonyl-2,6,6-trimethylheptanoic acid is sourced from PubChem (CID 174260329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).