7-(2-ethoxy-2-oxoethyl)sulfanyl-2-[3-(3-ethoxy-3-oxopropyl)phenyl]-6,6-dimethylheptanoic acid

C24H36O6S — CID 171076591

IUPAC7-(2-ethoxy-2-oxoethyl)sulfanyl-2-[3-(3-ethoxy-3-oxopropyl)phenyl]-6,6-dimethylheptanoic acid
SMILESCCOC(=O)CCc1cccc(C(CCCC(C)(C)CSCC(=O)OCC)C(=O)O)c1
InChIInChI=1S/C24H36O6S/c1-5-29-21(25)13-12-18-9-7-10-19(15-18)20(23(27)28)11-8-14-24(3,4)17-31-16-22(26)30-6-2/h7,9-10,15,20H,5-6,8,11-14,16-17H2,1-4H3,(H,27,28)
InChIKeyJLYBJEQCLMAOLQ-UHFFFAOYSA-N
MW452.61 g/mol
LogP4.84
Rot. Bonds15

About 7-(2-ethoxy-2-oxoethyl)sulfanyl-2-[3-(3-ethoxy-3-oxopropyl)phenyl]-6,6-dimethylheptanoic acid

7-(2-ethoxy-2-oxoethyl)sulfanyl-2-[3-(3-ethoxy-3-oxopropyl)phenyl]-6,6-dimethylheptanoic acid (PubChem CID 171076591) has the molecular formula C24H36O6S and a molecular weight of 452.61 g/mol. Its IUPAC name is 7-(2-ethoxy-2-oxoethyl)sulfanyl-2-[3-(3-ethoxy-3-oxopropyl)phenyl]-6,6-dimethylheptanoic acid.

Molecular Properties

Compound Name7-(2-ethoxy-2-oxoethyl)sulfanyl-2-[3-(3-ethoxy-3-oxopropyl)phenyl]-6,6-dimethylheptanoic acid
PubChem CID171076591
Molecular FormulaC24H36O6S
Molecular Weight452.61 g/mol
Exact Mass452.22
IUPAC Name7-(2-ethoxy-2-oxoethyl)sulfanyl-2-[3-(3-ethoxy-3-oxopropyl)phenyl]-6,6-dimethylheptanoic acid
SMILESCCOC(=O)CCc1cccc(C(CCCC(C)(C)CSCC(=O)OCC)C(=O)O)c1
InChIInChI=1S/C24H36O6S/c1-5-29-21(25)13-12-18-9-7-10-19(15-18)20(23(27)28)11-8-14-24(3,4)17-31-16-22(26)30-6-2/h7,9-10,15,20H,5-6,8,11-14,16-17H2,1-4H3,(H,27,28)
InChIKeyJLYBJEQCLMAOLQ-UHFFFAOYSA-N
XLogP4.84
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-1-(2-ethylhydrazinyl)-6,6-dimethyl-1-oxoheptan-2-yl]phenyl]propanoate
CID 171077422
ethyl 3-(3-propan-2-ylphenyl)propanoate
CID 59134593
7-(2-hydroxyethylsulfanyl)-6,6-dimethyl-2-(3-methylphenyl)heptanoic acid
CID 171076285
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
3-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpropanoic acid
CID 64567658
ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfanyl-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]acetate
CID 171076297
ethyl 3-[3-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]phenyl]propanoate
CID 171086672
ethyl 3-[3-(1-bromopent-4-enyl)phenyl]propanoate
CID 171078750
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
benzyl 2-[3-(3-ethoxy-3-oxopropyl)phenyl]-8-hydroxy-2,7,7-trimethyloctanoate
CID 171077411
3-[3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]propanoic acid
CID 171897946
ethyl 2-(3-phenylpropanoylsulfanyl)acetate
CID 175502807

Frequently Asked Questions

What is the IUPAC name of 7-(2-ethoxy-2-oxoethyl)sulfanyl-2-[3-(3-ethoxy-3-oxopropyl)phenyl]-6,6-dimethylheptanoic acid?
The IUPAC name of 7-(2-ethoxy-2-oxoethyl)sulfanyl-2-[3-(3-ethoxy-3-oxopropyl)phenyl]-6,6-dimethylheptanoic acid (CID 171076591) is 7-(2-ethoxy-2-oxoethyl)sulfanyl-2-[3-(3-ethoxy-3-oxopropyl)phenyl]-6,6-dimethylheptanoic acid.
What is the SMILES notation for 7-(2-ethoxy-2-oxoethyl)sulfanyl-2-[3-(3-ethoxy-3-oxopropyl)phenyl]-6,6-dimethylheptanoic acid?
The canonical SMILES for 7-(2-ethoxy-2-oxoethyl)sulfanyl-2-[3-(3-ethoxy-3-oxopropyl)phenyl]-6,6-dimethylheptanoic acid is CCOC(=O)CCc1cccc(C(CCCC(C)(C)CSCC(=O)OCC)C(=O)O)c1.
What is the InChIKey of 7-(2-ethoxy-2-oxoethyl)sulfanyl-2-[3-(3-ethoxy-3-oxopropyl)phenyl]-6,6-dimethylheptanoic acid?
The InChIKey is JLYBJEQCLMAOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O6S/c1-5-29-21(25)13-12-18-9-7-10-19(15-18)20(23(27)28)11-8-14-24(3,4)17-31-16-22(26)30-6-2/h7,9-10,15,20H,5-6,8,11-14,16-17H2,1-4H3,(H,27,28).
What are the key properties of 7-(2-ethoxy-2-oxoethyl)sulfanyl-2-[3-(3-ethoxy-3-oxopropyl)phenyl]-6,6-dimethylheptanoic acid?
7-(2-ethoxy-2-oxoethyl)sulfanyl-2-[3-(3-ethoxy-3-oxopropyl)phenyl]-6,6-dimethylheptanoic acid has a molecular weight of 452.61 g/mol, XLogP of 4.84, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethoxy-2-oxoethyl)sulfanyl-2-[3-(3-ethoxy-3-oxopropyl)phenyl]-6,6-dimethylheptanoic acid is sourced from PubChem (CID 171076591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).