2,2-diethyl-3-hydroxy-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexanedioic acid

C20H25F3O8 — CID 70371881

IUPAC2,2-diethyl-3-hydroxy-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexanedioic acid
SMILESCCC(CC)(C(=O)O)C(O)C(CC(=O)O)OC(=O)C(OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H25F3O8/c1-4-18(5-2,16(27)28)15(26)13(11-14(24)25)31-17(29)19(30-3,20(21,22)23)12-9-7-6-8-10-12/h6-10,13,15,26H,4-5,11H2,1-3H3,(H,24,25)(H,27,28)
InChIKeyMMCJMKSSXHRWOU-UHFFFAOYSA-N
MW450.41 g/mol
LogP2.73
Rot. Bonds11

About 2,2-diethyl-3-hydroxy-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexanedioic acid

2,2-diethyl-3-hydroxy-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexanedioic acid (PubChem CID 70371881) has the molecular formula C20H25F3O8 and a molecular weight of 450.41 g/mol. Its IUPAC name is 2,2-diethyl-3-hydroxy-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexanedioic acid.

Molecular Properties

Compound Name2,2-diethyl-3-hydroxy-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexanedioic acid
PubChem CID70371881
Molecular FormulaC20H25F3O8
Molecular Weight450.41 g/mol
Exact Mass450.15
IUPAC Name2,2-diethyl-3-hydroxy-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexanedioic acid
SMILESCCC(CC)(C(=O)O)C(O)C(CC(=O)O)OC(=O)C(OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H25F3O8/c1-4-18(5-2,16(27)28)15(26)13(11-14(24)25)31-17(29)19(30-3,20(21,22)23)12-9-7-6-8-10-12/h6-10,13,15,26H,4-5,11H2,1-3H3,(H,24,25)(H,27,28)
InChIKeyMMCJMKSSXHRWOU-UHFFFAOYSA-N
XLogP2.73
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.41
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
ethyl (E)-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhex-4-enoate
CID 118201375
[(3S,5S)-5-hydroxyhexan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15449917
[(2R)-1,1-difluoro-4-phenylbutan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428021
[(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428011
[(3R,4S)-7,7-dimethoxy-3-methylhept-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 11682853
[(3R,4S)-3-methyldec-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 162538357
[(3S)-6-hydroxy-6-methylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15049032
[(2S)-6-methylhept-5-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 90296769
[3-ethoxy-1-(4-methoxyphenyl)-3-oxo-2-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10794581
(5S,8R)-5,8-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]dodec-6-ynoic acid
CID 24800546

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-3-hydroxy-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexanedioic acid?
The IUPAC name of 2,2-diethyl-3-hydroxy-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexanedioic acid (CID 70371881) is 2,2-diethyl-3-hydroxy-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexanedioic acid.
What is the SMILES notation for 2,2-diethyl-3-hydroxy-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexanedioic acid?
The canonical SMILES for 2,2-diethyl-3-hydroxy-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexanedioic acid is CCC(CC)(C(=O)O)C(O)C(CC(=O)O)OC(=O)C(OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 2,2-diethyl-3-hydroxy-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexanedioic acid?
The InChIKey is MMCJMKSSXHRWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3O8/c1-4-18(5-2,16(27)28)15(26)13(11-14(24)25)31-17(29)19(30-3,20(21,22)23)12-9-7-6-8-10-12/h6-10,13,15,26H,4-5,11H2,1-3H3,(H,24,25)(H,27,28).
What are the key properties of 2,2-diethyl-3-hydroxy-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexanedioic acid?
2,2-diethyl-3-hydroxy-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexanedioic acid has a molecular weight of 450.41 g/mol, XLogP of 2.73, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-3-hydroxy-4-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyhexanedioic acid is sourced from PubChem (CID 70371881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).