4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoate

C15H19F6O3- — CID 154081678

IUPAC4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoate
SMILESCC(=CC(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)/p-1
InChIKeyATLNAQPANGLXJF-UHFFFAOYSA-M
MW361.30 g/mol
LogP3.12
Rot. Bonds5

About 4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoate

4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoate (PubChem CID 154081678) has the molecular formula C15H19F6O3- and a molecular weight of 361.30 g/mol. Its IUPAC name is 4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoate.

Molecular Properties

Compound Name4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoate
PubChem CID154081678
Molecular FormulaC15H19F6O3-
Molecular Weight361.30 g/mol
Exact Mass361.12
IUPAC Name4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoate
SMILESCC(=CC(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)/p-1
InChIKeyATLNAQPANGLXJF-UHFFFAOYSA-M
XLogP3.12
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoate?
The IUPAC name of 4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoate (CID 154081678) is 4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoate.
What is the SMILES notation for 4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoate?
The canonical SMILES for 4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoate is CC(=CC(CC(O)(C(F)(F)F)C(F)(F)F)C1CCCCC1)C(=O)[O-].
What is the InChIKey of 4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoate?
The InChIKey is ATLNAQPANGLXJF-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoate?
4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoate has a molecular weight of 361.30 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-7,7,7-trifluoro-6-hydroxy-2-methyl-6-(trifluoromethyl)hept-2-enoate is sourced from PubChem (CID 154081678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).