2-[[3,5-bis[4,4,4-trifluoro-2-hydroxy-2-(trifluoromethyl)butyl]cyclohexyl]methyl]prop-2-enoic acid

C20H24F12O4 — CID 90945462

IUPAC2-[[3,5-bis[4,4,4-trifluoro-2-hydroxy-2-(trifluoromethyl)butyl]cyclohexyl]methyl]prop-2-enoic acid
SMILESC=C(CC1CC(CC(O)(CC(F)(F)F)C(F)(F)F)CC(CC(O)(CC(F)(F)F)C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C20H24F12O4/c1-10(14(33)34)2-11-3-12(6-15(35,19(27,28)29)8-17(21,22)23)5-13(4-11)7-16(36,20(30,31)32)9-18(24,25)26/h11-13,35-36H,1-9H2,(H,33,34)
InChIKeyILRQVDCFCOTKIN-UHFFFAOYSA-N
MW556.38 g/mol
LogP6.32
Rot. Bonds9

About 2-[[3,5-bis[4,4,4-trifluoro-2-hydroxy-2-(trifluoromethyl)butyl]cyclohexyl]methyl]prop-2-enoic acid

2-[[3,5-bis[4,4,4-trifluoro-2-hydroxy-2-(trifluoromethyl)butyl]cyclohexyl]methyl]prop-2-enoic acid (PubChem CID 90945462) has the molecular formula C20H24F12O4 and a molecular weight of 556.38 g/mol. Its IUPAC name is 2-[[3,5-bis[4,4,4-trifluoro-2-hydroxy-2-(trifluoromethyl)butyl]cyclohexyl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[3,5-bis[4,4,4-trifluoro-2-hydroxy-2-(trifluoromethyl)butyl]cyclohexyl]methyl]prop-2-enoic acid
PubChem CID90945462
Molecular FormulaC20H24F12O4
Molecular Weight556.38 g/mol
Exact Mass556.15
IUPAC Name2-[[3,5-bis[4,4,4-trifluoro-2-hydroxy-2-(trifluoromethyl)butyl]cyclohexyl]methyl]prop-2-enoic acid
SMILESC=C(CC1CC(CC(O)(CC(F)(F)F)C(F)(F)F)CC(CC(O)(CC(F)(F)F)C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C20H24F12O4/c1-10(14(33)34)2-11-3-12(6-15(35,19(27,28)29)8-17(21,22)23)5-13(4-11)7-16(36,20(30,31)32)9-18(24,25)26/h11-13,35-36H,1-9H2,(H,33,34)
InChIKeyILRQVDCFCOTKIN-UHFFFAOYSA-N
XLogP6.32
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.38
LogP ≤ 56.32
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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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis[4,4,4-trifluoro-2-hydroxy-2-(trifluoromethyl)butyl]cyclohexyl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[3,5-bis[4,4,4-trifluoro-2-hydroxy-2-(trifluoromethyl)butyl]cyclohexyl]methyl]prop-2-enoic acid (CID 90945462) is 2-[[3,5-bis[4,4,4-trifluoro-2-hydroxy-2-(trifluoromethyl)butyl]cyclohexyl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[3,5-bis[4,4,4-trifluoro-2-hydroxy-2-(trifluoromethyl)butyl]cyclohexyl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[3,5-bis[4,4,4-trifluoro-2-hydroxy-2-(trifluoromethyl)butyl]cyclohexyl]methyl]prop-2-enoic acid is C=C(CC1CC(CC(O)(CC(F)(F)F)C(F)(F)F)CC(CC(O)(CC(F)(F)F)C(F)(F)F)C1)C(=O)O.
What is the InChIKey of 2-[[3,5-bis[4,4,4-trifluoro-2-hydroxy-2-(trifluoromethyl)butyl]cyclohexyl]methyl]prop-2-enoic acid?
The InChIKey is ILRQVDCFCOTKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F12O4/c1-10(14(33)34)2-11-3-12(6-15(35,19(27,28)29)8-17(21,22)23)5-13(4-11)7-16(36,20(30,31)32)9-18(24,25)26/h11-13,35-36H,1-9H2,(H,33,34).
What are the key properties of 2-[[3,5-bis[4,4,4-trifluoro-2-hydroxy-2-(trifluoromethyl)butyl]cyclohexyl]methyl]prop-2-enoic acid?
2-[[3,5-bis[4,4,4-trifluoro-2-hydroxy-2-(trifluoromethyl)butyl]cyclohexyl]methyl]prop-2-enoic acid has a molecular weight of 556.38 g/mol, XLogP of 6.32, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis[4,4,4-trifluoro-2-hydroxy-2-(trifluoromethyl)butyl]cyclohexyl]methyl]prop-2-enoic acid is sourced from PubChem (CID 90945462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).