methyl (E)-5-(4-tert-butylphenyl)-2,2-bis(trifluoromethyl)pent-4-enoate

C18H20F6O2 — CID 102104827

IUPACmethyl (E)-5-(4-tert-butylphenyl)-2,2-bis(trifluoromethyl)pent-4-enoate
SMILESCOC(=O)C(C/C=C/c1ccc(C(C)(C)C)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H20F6O2/c1-15(2,3)13-9-7-12(8-10-13)6-5-11-16(14(25)26-4,17(19,20)21)18(22,23)24/h5-10H,11H2,1-4H3/b6-5+
InChIKeyFFXVXXQZCAAUII-AATRIKPKSA-N
MW382.34 g/mol
LogP5.67
Rot. Bonds4

About methyl (E)-5-(4-tert-butylphenyl)-2,2-bis(trifluoromethyl)pent-4-enoate

methyl (E)-5-(4-tert-butylphenyl)-2,2-bis(trifluoromethyl)pent-4-enoate (PubChem CID 102104827) has the molecular formula C18H20F6O2 and a molecular weight of 382.34 g/mol. Its IUPAC name is methyl (E)-5-(4-tert-butylphenyl)-2,2-bis(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl (E)-5-(4-tert-butylphenyl)-2,2-bis(trifluoromethyl)pent-4-enoate
PubChem CID102104827
Molecular FormulaC18H20F6O2
Molecular Weight382.34 g/mol
Exact Mass382.14
IUPAC Namemethyl (E)-5-(4-tert-butylphenyl)-2,2-bis(trifluoromethyl)pent-4-enoate
SMILESCOC(=O)C(C/C=C/c1ccc(C(C)(C)C)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H20F6O2/c1-15(2,3)13-9-7-12(8-10-13)6-5-11-16(14(25)26-4,17(19,20)21)18(22,23)24/h5-10H,11H2,1-4H3/b6-5+
InChIKeyFFXVXXQZCAAUII-AATRIKPKSA-N
XLogP5.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.34
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-(4-tert-butylphenyl)-2,2-bis(trifluoromethyl)pent-4-enoate?
The IUPAC name of methyl (E)-5-(4-tert-butylphenyl)-2,2-bis(trifluoromethyl)pent-4-enoate (CID 102104827) is methyl (E)-5-(4-tert-butylphenyl)-2,2-bis(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for methyl (E)-5-(4-tert-butylphenyl)-2,2-bis(trifluoromethyl)pent-4-enoate?
The canonical SMILES for methyl (E)-5-(4-tert-butylphenyl)-2,2-bis(trifluoromethyl)pent-4-enoate is COC(=O)C(C/C=C/c1ccc(C(C)(C)C)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl (E)-5-(4-tert-butylphenyl)-2,2-bis(trifluoromethyl)pent-4-enoate?
The InChIKey is FFXVXXQZCAAUII-AATRIKPKSA-N. The full InChI is InChI=1S/C18H20F6O2/c1-15(2,3)13-9-7-12(8-10-13)6-5-11-16(14(25)26-4,17(19,20)21)18(22,23)24/h5-10H,11H2,1-4H3/b6-5+.
What are the key properties of methyl (E)-5-(4-tert-butylphenyl)-2,2-bis(trifluoromethyl)pent-4-enoate?
methyl (E)-5-(4-tert-butylphenyl)-2,2-bis(trifluoromethyl)pent-4-enoate has a molecular weight of 382.34 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-(4-tert-butylphenyl)-2,2-bis(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 102104827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).