ethyl (2R)-4-(4-tert-butylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate

C18H23F3O3 — CID 135055785

IUPACethyl (2R)-4-(4-tert-butylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate
SMILESC=C(C[C@@](O)(C(=O)OCC)C(F)(F)F)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H23F3O3/c1-6-24-15(22)17(23,18(19,20)21)11-12(2)13-7-9-14(10-8-13)16(3,4)5/h7-10,23H,2,6,11H2,1,3-5H3/t17-/m1/s1
InChIKeyDYLJVTJZYSBYLB-QGZVFWFLSA-N
MW344.37 g/mol
LogP4.24
Rot. Bonds5

About ethyl (2R)-4-(4-tert-butylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate

ethyl (2R)-4-(4-tert-butylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate (PubChem CID 135055785) has the molecular formula C18H23F3O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is ethyl (2R)-4-(4-tert-butylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl (2R)-4-(4-tert-butylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate
PubChem CID135055785
Molecular FormulaC18H23F3O3
Molecular Weight344.37 g/mol
Exact Mass344.16
IUPAC Nameethyl (2R)-4-(4-tert-butylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate
SMILESC=C(C[C@@](O)(C(=O)OCC)C(F)(F)F)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H23F3O3/c1-6-24-15(22)17(23,18(19,20)21)11-12(2)13-7-9-14(10-8-13)16(3,4)5/h7-10,23H,2,6,11H2,1,3-5H3/t17-/m1/s1
InChIKeyDYLJVTJZYSBYLB-QGZVFWFLSA-N
XLogP4.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-(4-tert-butylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of ethyl (2R)-4-(4-tert-butylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate (CID 135055785) is ethyl (2R)-4-(4-tert-butylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for ethyl (2R)-4-(4-tert-butylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for ethyl (2R)-4-(4-tert-butylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate is C=C(C[C@@](O)(C(=O)OCC)C(F)(F)F)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl (2R)-4-(4-tert-butylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is DYLJVTJZYSBYLB-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H23F3O3/c1-6-24-15(22)17(23,18(19,20)21)11-12(2)13-7-9-14(10-8-13)16(3,4)5/h7-10,23H,2,6,11H2,1,3-5H3/t17-/m1/s1.
What are the key properties of ethyl (2R)-4-(4-tert-butylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate?
ethyl (2R)-4-(4-tert-butylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 344.37 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-(4-tert-butylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 135055785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).