2,2,2-trifluoroethyl (Z)-2-methyl-2-propan-2-ylpent-3-enoate

C11H17F3O2 — CID 88961697

IUPAC2,2,2-trifluoroethyl (Z)-2-methyl-2-propan-2-ylpent-3-enoate
SMILESC/C=C\C(C)(C(=O)OCC(F)(F)F)C(C)C
InChIInChI=1S/C11H17F3O2/c1-5-6-10(4,8(2)3)9(15)16-7-11(12,13)14/h5-6,8H,7H2,1-4H3/b6-5-
InChIKeyLJNDZAHLXNAFRK-WAYWQWQTSA-N
MW238.25 g/mol
LogP3.33
Rot. Bonds4

About 2,2,2-trifluoroethyl (Z)-2-methyl-2-propan-2-ylpent-3-enoate

2,2,2-trifluoroethyl (Z)-2-methyl-2-propan-2-ylpent-3-enoate (PubChem CID 88961697) has the molecular formula C11H17F3O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (Z)-2-methyl-2-propan-2-ylpent-3-enoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (Z)-2-methyl-2-propan-2-ylpent-3-enoate
PubChem CID88961697
Molecular FormulaC11H17F3O2
Molecular Weight238.25 g/mol
Exact Mass238.12
IUPAC Name2,2,2-trifluoroethyl (Z)-2-methyl-2-propan-2-ylpent-3-enoate
SMILESC/C=C\C(C)(C(=O)OCC(F)(F)F)C(C)C
InChIInChI=1S/C11H17F3O2/c1-5-6-10(4,8(2)3)9(15)16-7-11(12,13)14/h5-6,8H,7H2,1-4H3/b6-5-
InChIKeyLJNDZAHLXNAFRK-WAYWQWQTSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (Z)-2-methyl-2-propan-2-ylpent-3-enoate?
The IUPAC name of 2,2,2-trifluoroethyl (Z)-2-methyl-2-propan-2-ylpent-3-enoate (CID 88961697) is 2,2,2-trifluoroethyl (Z)-2-methyl-2-propan-2-ylpent-3-enoate.
What is the SMILES notation for 2,2,2-trifluoroethyl (Z)-2-methyl-2-propan-2-ylpent-3-enoate?
The canonical SMILES for 2,2,2-trifluoroethyl (Z)-2-methyl-2-propan-2-ylpent-3-enoate is C/C=C\C(C)(C(=O)OCC(F)(F)F)C(C)C.
What is the InChIKey of 2,2,2-trifluoroethyl (Z)-2-methyl-2-propan-2-ylpent-3-enoate?
The InChIKey is LJNDZAHLXNAFRK-WAYWQWQTSA-N. The full InChI is InChI=1S/C11H17F3O2/c1-5-6-10(4,8(2)3)9(15)16-7-11(12,13)14/h5-6,8H,7H2,1-4H3/b6-5-.
What are the key properties of 2,2,2-trifluoroethyl (Z)-2-methyl-2-propan-2-ylpent-3-enoate?
2,2,2-trifluoroethyl (Z)-2-methyl-2-propan-2-ylpent-3-enoate has a molecular weight of 238.25 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (Z)-2-methyl-2-propan-2-ylpent-3-enoate is sourced from PubChem (CID 88961697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).