(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate

C15H23F3O3 — CID 58445805

IUPAC(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC(C)(O)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C15H23F3O3/c1-10(2)13(19)21-12(11-7-5-4-6-8-11)9-14(3,20)15(16,17)18/h11-12,20H,1,4-9H2,2-3H3
InChIKeyITTZADKJGUDEMN-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.76
Rot. Bonds5

About (1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate

(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate (PubChem CID 58445805) has the molecular formula C15H23F3O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate
PubChem CID58445805
Molecular FormulaC15H23F3O3
Molecular Weight308.34 g/mol
Exact Mass308.16
IUPAC Name(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC(C)(O)C(F)(F)F)C1CCCCC1
InChIInChI=1S/C15H23F3O3/c1-10(2)13(19)21-12(11-7-5-4-6-8-11)9-14(3,20)15(16,17)18/h11-12,20H,1,4-9H2,2-3H3
InChIKeyITTZADKJGUDEMN-UHFFFAOYSA-N
XLogP3.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.76
H-Bond Donors ≤ 51
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 (1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate?
The IUPAC name of (1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate (CID 58445805) is (1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate.
What is the SMILES notation for (1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate?
The canonical SMILES for (1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC(C)(O)C(F)(F)F)C1CCCCC1.
What is the InChIKey of (1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate?
The InChIKey is ITTZADKJGUDEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3O3/c1-10(2)13(19)21-12(11-7-5-4-6-8-11)9-14(3,20)15(16,17)18/h11-12,20H,1,4-9H2,2-3H3.
What are the key properties of (1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate?
(1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate has a molecular weight of 308.34 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-methylbutyl) 2-methylprop-2-enoate is sourced from PubChem (CID 58445805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).