(3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4-dimethylpent-3-enoate

C19H33F3O2 — CID 88579058

IUPAC(3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4-dimethylpent-3-enoate
SMILESCCC(CC)(CCC(F)(F)F)OC(=O)C(C)(C=C(C)C)C(C)(C)C
InChIInChI=1S/C19H33F3O2/c1-9-18(10-2,11-12-19(20,21)22)24-15(23)17(8,13-14(3)4)16(5,6)7/h13H,9-12H2,1-8H3
InChIKeySRZFLILJCAZSMP-UHFFFAOYSA-N
MW350.47 g/mol
LogP6.45
Rot. Bonds7

About (3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4-dimethylpent-3-enoate

(3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4-dimethylpent-3-enoate (PubChem CID 88579058) has the molecular formula C19H33F3O2 and a molecular weight of 350.47 g/mol. Its IUPAC name is (3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4-dimethylpent-3-enoate.

Molecular Properties

Compound Name(3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4-dimethylpent-3-enoate
PubChem CID88579058
Molecular FormulaC19H33F3O2
Molecular Weight350.47 g/mol
Exact Mass350.24
IUPAC Name(3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4-dimethylpent-3-enoate
SMILESCCC(CC)(CCC(F)(F)F)OC(=O)C(C)(C=C(C)C)C(C)(C)C
InChIInChI=1S/C19H33F3O2/c1-9-18(10-2,11-12-19(20,21)22)24-15(23)17(8,13-14(3)4)16(5,6)7/h13H,9-12H2,1-8H3
InChIKeySRZFLILJCAZSMP-UHFFFAOYSA-N
XLogP6.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.47
LogP ≤ 56.45
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 (3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4-dimethylpent-3-enoate?
The IUPAC name of (3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4-dimethylpent-3-enoate (CID 88579058) is (3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4-dimethylpent-3-enoate.
What is the SMILES notation for (3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4-dimethylpent-3-enoate?
The canonical SMILES for (3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4-dimethylpent-3-enoate is CCC(CC)(CCC(F)(F)F)OC(=O)C(C)(C=C(C)C)C(C)(C)C.
What is the InChIKey of (3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4-dimethylpent-3-enoate?
The InChIKey is SRZFLILJCAZSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33F3O2/c1-9-18(10-2,11-12-19(20,21)22)24-15(23)17(8,13-14(3)4)16(5,6)7/h13H,9-12H2,1-8H3.
What are the key properties of (3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4-dimethylpent-3-enoate?
(3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4-dimethylpent-3-enoate has a molecular weight of 350.47 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-6,6,6-trifluorohexan-3-yl) 2-tert-butyl-2,4-dimethylpent-3-enoate is sourced from PubChem (CID 88579058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).