(5,5,5-trifluoro-2-methylpentan-2-yl) 2,4,4-trimethyl-2-propan-2-ylpentanoate

C17H31F3O2 — CID 123243201

IUPAC(5,5,5-trifluoro-2-methylpentan-2-yl) 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(C)(CC(C)(C)C)C(=O)OC(C)(C)CCC(F)(F)F
InChIInChI=1S/C17H31F3O2/c1-12(2)16(8,11-14(3,4)5)13(21)22-15(6,7)9-10-17(18,19)20/h12H,9-11H2,1-8H3
InChIKeyXUIAQDNPTQUXON-UHFFFAOYSA-N
MW324.43 g/mol
LogP5.75
Rot. Bonds6

About (5,5,5-trifluoro-2-methylpentan-2-yl) 2,4,4-trimethyl-2-propan-2-ylpentanoate

(5,5,5-trifluoro-2-methylpentan-2-yl) 2,4,4-trimethyl-2-propan-2-ylpentanoate (PubChem CID 123243201) has the molecular formula C17H31F3O2 and a molecular weight of 324.43 g/mol. Its IUPAC name is (5,5,5-trifluoro-2-methylpentan-2-yl) 2,4,4-trimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name(5,5,5-trifluoro-2-methylpentan-2-yl) 2,4,4-trimethyl-2-propan-2-ylpentanoate
PubChem CID123243201
Molecular FormulaC17H31F3O2
Molecular Weight324.43 g/mol
Exact Mass324.23
IUPAC Name(5,5,5-trifluoro-2-methylpentan-2-yl) 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(C)(CC(C)(C)C)C(=O)OC(C)(C)CCC(F)(F)F
InChIInChI=1S/C17H31F3O2/c1-12(2)16(8,11-14(3,4)5)13(21)22-15(6,7)9-10-17(18,19)20/h12H,9-11H2,1-8H3
InChIKeyXUIAQDNPTQUXON-UHFFFAOYSA-N
XLogP5.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.43
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5,5,5-trifluoro-2-methylpentan-2-yl) 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The IUPAC name of (5,5,5-trifluoro-2-methylpentan-2-yl) 2,4,4-trimethyl-2-propan-2-ylpentanoate (CID 123243201) is (5,5,5-trifluoro-2-methylpentan-2-yl) 2,4,4-trimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for (5,5,5-trifluoro-2-methylpentan-2-yl) 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for (5,5,5-trifluoro-2-methylpentan-2-yl) 2,4,4-trimethyl-2-propan-2-ylpentanoate is CC(C)C(C)(CC(C)(C)C)C(=O)OC(C)(C)CCC(F)(F)F.
What is the InChIKey of (5,5,5-trifluoro-2-methylpentan-2-yl) 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The InChIKey is XUIAQDNPTQUXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3O2/c1-12(2)16(8,11-14(3,4)5)13(21)22-15(6,7)9-10-17(18,19)20/h12H,9-11H2,1-8H3.
What are the key properties of (5,5,5-trifluoro-2-methylpentan-2-yl) 2,4,4-trimethyl-2-propan-2-ylpentanoate?
(5,5,5-trifluoro-2-methylpentan-2-yl) 2,4,4-trimethyl-2-propan-2-ylpentanoate has a molecular weight of 324.43 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5,5-trifluoro-2-methylpentan-2-yl) 2,4,4-trimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 123243201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).