(2S)-8-oxo-2-[(1R)-2-oxocyclopentyl]-11-(trifluoromethyl)pentadec-5-enoic acid

C21H31F3O4 — CID 57083242

IUPAC(2S)-8-oxo-2-[(1R)-2-oxocyclopentyl]-11-(trifluoromethyl)pentadec-5-enoic acid
SMILESCCCCC(CCC(=O)CC=CCC[C@H](C(=O)O)[C@H]1CCCC1=O)C(F)(F)F
InChIInChI=1S/C21H31F3O4/c1-2-3-8-15(21(22,23)24)13-14-16(25)9-5-4-6-10-18(20(27)28)17-11-7-12-19(17)26/h4-5,15,17-18H,2-3,6-14H2,1H3,(H,27,28)/t15?,17-,18+/m1/s1
InChIKeyIWABQLVMUGKNJY-KVJCIMDZSA-N
MW404.47 g/mol
LogP5.50
Rot. Bonds13

About (2S)-8-oxo-2-[(1R)-2-oxocyclopentyl]-11-(trifluoromethyl)pentadec-5-enoic acid

(2S)-8-oxo-2-[(1R)-2-oxocyclopentyl]-11-(trifluoromethyl)pentadec-5-enoic acid (PubChem CID 57083242) has the molecular formula C21H31F3O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is (2S)-8-oxo-2-[(1R)-2-oxocyclopentyl]-11-(trifluoromethyl)pentadec-5-enoic acid.

Molecular Properties

Compound Name(2S)-8-oxo-2-[(1R)-2-oxocyclopentyl]-11-(trifluoromethyl)pentadec-5-enoic acid
PubChem CID57083242
Molecular FormulaC21H31F3O4
Molecular Weight404.47 g/mol
Exact Mass404.22
IUPAC Name(2S)-8-oxo-2-[(1R)-2-oxocyclopentyl]-11-(trifluoromethyl)pentadec-5-enoic acid
SMILESCCCCC(CCC(=O)CC=CCC[C@H](C(=O)O)[C@H]1CCCC1=O)C(F)(F)F
InChIInChI=1S/C21H31F3O4/c1-2-3-8-15(21(22,23)24)13-14-16(25)9-5-4-6-10-18(20(27)28)17-11-7-12-19(17)26/h4-5,15,17-18H,2-3,6-14H2,1H3,(H,27,28)/t15?,17-,18+/m1/s1
InChIKeyIWABQLVMUGKNJY-KVJCIMDZSA-N
XLogP5.50
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-10-hydroxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid
CID 57053394
(2S,5E,8Z)-10-ethynyl-10-hydroxy-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid
CID 88827174
(2S,5E,8Z,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoic acid
CID 70626998
(2S)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid
CID 57214786
(2S,5E,8Z)-10-[tert-butyl(dimethyl)silyl]oxy-10-methyl-2-[(1R)-2-oxocyclopentyl]pentadeca-5,8-dienoic acid
CID 70626752
(2S,10S)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadec-8-en-5-ynoic acid
CID 57141080
methyl (2S,10R)-10-hydroxy-2-[(1R)-2-oxocyclopentyl]-10-(2-trimethylsilylethynyl)pentadeca-5,8-dienoate
CID 57211721
4-(trifluoromethyl)decanoic acid
CID 88597361
2-hydroxy-7-[(1R,2R)-2-[4-hydroxy-4-(trifluoromethyl)oct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 57209717
2-tridecanoylcyclopentan-1-one
CID 59066894
(2S)-2-[(E)-oct-2-enyl]cyclopentan-1-one
CID 76967590
2-cyclobutylhexanoic acid
CID 102568246

Frequently Asked Questions

What is the IUPAC name of (2S)-8-oxo-2-[(1R)-2-oxocyclopentyl]-11-(trifluoromethyl)pentadec-5-enoic acid?
The IUPAC name of (2S)-8-oxo-2-[(1R)-2-oxocyclopentyl]-11-(trifluoromethyl)pentadec-5-enoic acid (CID 57083242) is (2S)-8-oxo-2-[(1R)-2-oxocyclopentyl]-11-(trifluoromethyl)pentadec-5-enoic acid.
What is the SMILES notation for (2S)-8-oxo-2-[(1R)-2-oxocyclopentyl]-11-(trifluoromethyl)pentadec-5-enoic acid?
The canonical SMILES for (2S)-8-oxo-2-[(1R)-2-oxocyclopentyl]-11-(trifluoromethyl)pentadec-5-enoic acid is CCCCC(CCC(=O)CC=CCC[C@H](C(=O)O)[C@H]1CCCC1=O)C(F)(F)F.
What is the InChIKey of (2S)-8-oxo-2-[(1R)-2-oxocyclopentyl]-11-(trifluoromethyl)pentadec-5-enoic acid?
The InChIKey is IWABQLVMUGKNJY-KVJCIMDZSA-N. The full InChI is InChI=1S/C21H31F3O4/c1-2-3-8-15(21(22,23)24)13-14-16(25)9-5-4-6-10-18(20(27)28)17-11-7-12-19(17)26/h4-5,15,17-18H,2-3,6-14H2,1H3,(H,27,28)/t15?,17-,18+/m1/s1.
What are the key properties of (2S)-8-oxo-2-[(1R)-2-oxocyclopentyl]-11-(trifluoromethyl)pentadec-5-enoic acid?
(2S)-8-oxo-2-[(1R)-2-oxocyclopentyl]-11-(trifluoromethyl)pentadec-5-enoic acid has a molecular weight of 404.47 g/mol, XLogP of 5.50, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-oxo-2-[(1R)-2-oxocyclopentyl]-11-(trifluoromethyl)pentadec-5-enoic acid is sourced from PubChem (CID 57083242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).