(2S)-2-cyclopentyl-2-(5-hydroxypent-3-enyl)-6-methyl-3-oxo-6-(trifluoromethyl)decanoic acid

C22H35F3O4 — CID 56992444

IUPAC(2S)-2-cyclopentyl-2-(5-hydroxypent-3-enyl)-6-methyl-3-oxo-6-(trifluoromethyl)decanoic acid
SMILESCCCCC(C)(CCC(=O)[C@@](CCC=CCO)(C(=O)O)C1CCCC1)C(F)(F)F
InChIInChI=1S/C22H35F3O4/c1-3-4-13-20(2,22(23,24)25)15-12-18(27)21(19(28)29,14-8-5-9-16-26)17-10-6-7-11-17/h5,9,17,26H,3-4,6-8,10-16H2,1-2H3,(H,28,29)/t20?,21-/m0/s1
InChIKeyGSCNRXIPIJAZSN-LBAQZLPGSA-N
MW420.51 g/mol
LogP5.68
Rot. Bonds13

About (2S)-2-cyclopentyl-2-(5-hydroxypent-3-enyl)-6-methyl-3-oxo-6-(trifluoromethyl)decanoic acid

(2S)-2-cyclopentyl-2-(5-hydroxypent-3-enyl)-6-methyl-3-oxo-6-(trifluoromethyl)decanoic acid (PubChem CID 56992444) has the molecular formula C22H35F3O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is (2S)-2-cyclopentyl-2-(5-hydroxypent-3-enyl)-6-methyl-3-oxo-6-(trifluoromethyl)decanoic acid.

Molecular Properties

Compound Name(2S)-2-cyclopentyl-2-(5-hydroxypent-3-enyl)-6-methyl-3-oxo-6-(trifluoromethyl)decanoic acid
PubChem CID56992444
Molecular FormulaC22H35F3O4
Molecular Weight420.51 g/mol
Exact Mass420.25
IUPAC Name(2S)-2-cyclopentyl-2-(5-hydroxypent-3-enyl)-6-methyl-3-oxo-6-(trifluoromethyl)decanoic acid
SMILESCCCCC(C)(CCC(=O)[C@@](CCC=CCO)(C(=O)O)C1CCCC1)C(F)(F)F
InChIInChI=1S/C22H35F3O4/c1-3-4-13-20(2,22(23,24)25)15-12-18(27)21(19(28)29,14-8-5-9-16-26)17-10-6-7-11-17/h5,9,17,26H,3-4,6-8,10-16H2,1-2H3,(H,28,29)/t20?,21-/m0/s1
InChIKeyGSCNRXIPIJAZSN-LBAQZLPGSA-N
XLogP5.68
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E,2R)-2-cyclopentyl-2-[(Z)-5-hydroxypent-3-enyl]-6-methyl-3-(oxan-2-yloxy)-6-(trifluoromethyl)dec-3-enoic acid
CID 70558479
2-butyl-2-cyclohexyl-3-pentylidenebutanedioic acid
CID 70925921
2-cyclopentyl-2-ethyl-3-pentylidenebutanedioic acid
CID 70869487
(2R)-2-cyclopentyl-6-fluoro-2-[2-(2H-oxet-4-yl)ethyl]-3-oxodecanoic acid
CID 57169057
2-cyclopentyl-2-dimethylsilylhexanoic acid
CID 151529268
2-cyclopentyl-2-methyldecanoic acid
CID 175087816
magnesium;2-cyclohexyl-2-ethylpropanedioic acid;hydride
CID 174968712
2-cyclohexyl-2-ethyl-3-propylidenebutanedioic acid
CID 70869340
3-butoxycarbonyl-3-cyclopentyl-2-propylideneheptanoic acid
CID 70926464
2-cyclopentyl-2-(4-methylphenyl)hexanoic acid
CID 123343946
acetic acid;(Z)-octadec-2-en-1-ol
CID 175144339
3-methyl-3-(trifluoromethyl)heptane
CID 142541633

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopentyl-2-(5-hydroxypent-3-enyl)-6-methyl-3-oxo-6-(trifluoromethyl)decanoic acid?
The IUPAC name of (2S)-2-cyclopentyl-2-(5-hydroxypent-3-enyl)-6-methyl-3-oxo-6-(trifluoromethyl)decanoic acid (CID 56992444) is (2S)-2-cyclopentyl-2-(5-hydroxypent-3-enyl)-6-methyl-3-oxo-6-(trifluoromethyl)decanoic acid.
What is the SMILES notation for (2S)-2-cyclopentyl-2-(5-hydroxypent-3-enyl)-6-methyl-3-oxo-6-(trifluoromethyl)decanoic acid?
The canonical SMILES for (2S)-2-cyclopentyl-2-(5-hydroxypent-3-enyl)-6-methyl-3-oxo-6-(trifluoromethyl)decanoic acid is CCCCC(C)(CCC(=O)[C@@](CCC=CCO)(C(=O)O)C1CCCC1)C(F)(F)F.
What is the InChIKey of (2S)-2-cyclopentyl-2-(5-hydroxypent-3-enyl)-6-methyl-3-oxo-6-(trifluoromethyl)decanoic acid?
The InChIKey is GSCNRXIPIJAZSN-LBAQZLPGSA-N. The full InChI is InChI=1S/C22H35F3O4/c1-3-4-13-20(2,22(23,24)25)15-12-18(27)21(19(28)29,14-8-5-9-16-26)17-10-6-7-11-17/h5,9,17,26H,3-4,6-8,10-16H2,1-2H3,(H,28,29)/t20?,21-/m0/s1.
What are the key properties of (2S)-2-cyclopentyl-2-(5-hydroxypent-3-enyl)-6-methyl-3-oxo-6-(trifluoromethyl)decanoic acid?
(2S)-2-cyclopentyl-2-(5-hydroxypent-3-enyl)-6-methyl-3-oxo-6-(trifluoromethyl)decanoic acid has a molecular weight of 420.51 g/mol, XLogP of 5.68, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopentyl-2-(5-hydroxypent-3-enyl)-6-methyl-3-oxo-6-(trifluoromethyl)decanoic acid is sourced from PubChem (CID 56992444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).