(E)-4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoic acid

C15H20F6O3 — CID 87373484

IUPAC(E)-4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoic acid
SMILESC/C(=C\C(CC(O)(C(F)(F)F)C(F)(F)F)C1CCCCC1)C(=O)O
InChIInChI=1S/C15H20F6O3/c1-9(12(22)23)7-11(10-5-3-2-4-6-10)8-13(24,14(16,17)18)15(19,20)21/h7,10-11,24H,2-6,8H2,1H3,(H,22,23)/b9-7+
InChIKeyATLNAQPANGLXJF-VQHVLOKHSA-N
MW362.31 g/mol
LogP4.46
Rot. Bonds5

About (E)-4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoic acid

(E)-4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoic acid (PubChem CID 87373484) has the molecular formula C15H20F6O3 and a molecular weight of 362.31 g/mol. Its IUPAC name is (E)-4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoic acid.

Molecular Properties

Compound Name(E)-4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoic acid
PubChem CID87373484
Molecular FormulaC15H20F6O3
Molecular Weight362.31 g/mol
Exact Mass362.13
IUPAC Name(E)-4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoic acid
SMILESC/C(=C\C(CC(O)(C(F)(F)F)C(F)(F)F)C1CCCCC1)C(=O)O
InChIInChI=1S/C15H20F6O3/c1-9(12(22)23)7-11(10-5-3-2-4-6-10)8-13(24,14(16,17)18)15(19,20)21/h7,10-11,24H,2-6,8H2,1H3,(H,22,23)/b9-7+
InChIKeyATLNAQPANGLXJF-VQHVLOKHSA-N
XLogP4.46
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (E)-4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoic acid?
The IUPAC name of (E)-4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoic acid (CID 87373484) is (E)-4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoic acid.
What is the SMILES notation for (E)-4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoic acid?
The canonical SMILES for (E)-4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoic acid is C/C(=C\C(CC(O)(C(F)(F)F)C(F)(F)F)C1CCCCC1)C(=O)O.
What is the InChIKey of (E)-4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoic acid?
The InChIKey is ATLNAQPANGLXJF-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H20F6O3/c1-9(12(22)23)7-11(10-5-3-2-4-6-10)8-13(24,14(16,17)18)15(19,20)21/h7,10-11,24H,2-6,8H2,1H3,(H,22,23)/b9-7+.
What are the key properties of (E)-4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoic acid?
(E)-4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoic acid has a molecular weight of 362.31 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoic acid is sourced from PubChem (CID 87373484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).