5,5,5-trifluoro-4-hydroxy-2-[(4-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pent-2-enoic acid

C13H16F6O4 — CID 123565742

IUPAC5,5,5-trifluoro-4-hydroxy-2-[(4-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pent-2-enoic acid
SMILESO=C(O)C(=CC(O)(C(F)(F)F)C(F)(F)F)CC1CCC(O)CC1
InChIInChI=1S/C13H16F6O4/c14-12(15,16)11(23,13(17,18)19)6-8(10(21)22)5-7-1-3-9(20)4-2-7/h6-7,9,20,23H,1-5H2,(H,21,22)
InChIKeyQXZCLJVXNPQUKE-UHFFFAOYSA-N
MW350.26 g/mol
LogP2.79
Rot. Bonds4

About 5,5,5-trifluoro-4-hydroxy-2-[(4-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pent-2-enoic acid

5,5,5-trifluoro-4-hydroxy-2-[(4-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pent-2-enoic acid (PubChem CID 123565742) has the molecular formula C13H16F6O4 and a molecular weight of 350.26 g/mol. Its IUPAC name is 5,5,5-trifluoro-4-hydroxy-2-[(4-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pent-2-enoic acid.

Molecular Properties

Compound Name5,5,5-trifluoro-4-hydroxy-2-[(4-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pent-2-enoic acid
PubChem CID123565742
Molecular FormulaC13H16F6O4
Molecular Weight350.26 g/mol
Exact Mass350.10
IUPAC Name5,5,5-trifluoro-4-hydroxy-2-[(4-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pent-2-enoic acid
SMILESO=C(O)C(=CC(O)(C(F)(F)F)C(F)(F)F)CC1CCC(O)CC1
InChIInChI=1S/C13H16F6O4/c14-12(15,16)11(23,13(17,18)19)6-8(10(21)22)5-7-1-3-9(20)4-2-7/h6-7,9,20,23H,1-5H2,(H,21,22)
InChIKeyQXZCLJVXNPQUKE-UHFFFAOYSA-N
XLogP2.79
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-4-[(4-hydroxycyclohexyl)methylamino]but-2-enoic acid
CID 106137074
4-ethylcyclohexan-1-ol;formic acid
CID 175472240
tert-butyl 2-(4-hydroxycyclohexyl)acetate
CID 18919465
4-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]cyclohexan-1-ol
CID 134374226
(2S)-3-(4-hydroxycyclohexyl)-2-methylpropanoic acid
CID 99962556
2-[(4-hydroxycyclohexyl)methylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 106133433
2-amino-3,3,3-trifluoro-N-[(4-hydroxycyclohexyl)methyl]-2-methylpropanamide
CID 106135692
bis[2-(4-hydroxycyclohexyl)ethyl] carbonate
CID 140760910
cyclopentanol;2,2,2-trifluoroacetic acid
CID 175723828
2-[(4-hydroxycyclohexyl)methyl]butanoic acid
CID 142704422
1,1,1,4,4-pentafluoro-2-(trifluoromethyl)but-3-en-2-ol
CID 10014064
2-(2-bicyclo[2.2.1]heptanylmethyl)-6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-2-enoic acid
CID 90957271

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-4-hydroxy-2-[(4-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pent-2-enoic acid?
The IUPAC name of 5,5,5-trifluoro-4-hydroxy-2-[(4-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pent-2-enoic acid (CID 123565742) is 5,5,5-trifluoro-4-hydroxy-2-[(4-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pent-2-enoic acid.
What is the SMILES notation for 5,5,5-trifluoro-4-hydroxy-2-[(4-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pent-2-enoic acid?
The canonical SMILES for 5,5,5-trifluoro-4-hydroxy-2-[(4-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pent-2-enoic acid is O=C(O)C(=CC(O)(C(F)(F)F)C(F)(F)F)CC1CCC(O)CC1.
What is the InChIKey of 5,5,5-trifluoro-4-hydroxy-2-[(4-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pent-2-enoic acid?
The InChIKey is QXZCLJVXNPQUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F6O4/c14-12(15,16)11(23,13(17,18)19)6-8(10(21)22)5-7-1-3-9(20)4-2-7/h6-7,9,20,23H,1-5H2,(H,21,22).
What are the key properties of 5,5,5-trifluoro-4-hydroxy-2-[(4-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pent-2-enoic acid?
5,5,5-trifluoro-4-hydroxy-2-[(4-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pent-2-enoic acid has a molecular weight of 350.26 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-4-hydroxy-2-[(4-hydroxycyclohexyl)methyl]-4-(trifluoromethyl)pent-2-enoic acid is sourced from PubChem (CID 123565742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).