(1,1,1-trifluoro-2-hydroxy-2,3,6-trimethylheptan-4-yl) 2,2-dimethylbutanoate

C16H29F3O3 — CID 159165579

IUPAC(1,1,1-trifluoro-2-hydroxy-2,3,6-trimethylheptan-4-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(CC(C)C)C(C)C(C)(O)C(F)(F)F
InChIInChI=1S/C16H29F3O3/c1-8-14(5,6)13(20)22-12(9-10(2)3)11(4)15(7,21)16(17,18)19/h10-12,21H,8-9H2,1-7H3
InChIKeyAMZHZYIEPVQEFH-UHFFFAOYSA-N
MW326.40 g/mol
LogP4.33
Rot. Bonds7

About (1,1,1-trifluoro-2-hydroxy-2,3,6-trimethylheptan-4-yl) 2,2-dimethylbutanoate

(1,1,1-trifluoro-2-hydroxy-2,3,6-trimethylheptan-4-yl) 2,2-dimethylbutanoate (PubChem CID 159165579) has the molecular formula C16H29F3O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-hydroxy-2,3,6-trimethylheptan-4-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-hydroxy-2,3,6-trimethylheptan-4-yl) 2,2-dimethylbutanoate
PubChem CID159165579
Molecular FormulaC16H29F3O3
Molecular Weight326.40 g/mol
Exact Mass326.21
IUPAC Name(1,1,1-trifluoro-2-hydroxy-2,3,6-trimethylheptan-4-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(CC(C)C)C(C)C(C)(O)C(F)(F)F
InChIInChI=1S/C16H29F3O3/c1-8-14(5,6)13(20)22-12(9-10(2)3)11(4)15(7,21)16(17,18)19/h10-12,21H,8-9H2,1-7H3
InChIKeyAMZHZYIEPVQEFH-UHFFFAOYSA-N
XLogP4.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-hydroxy-2,3,6-trimethylheptan-4-yl) 2,2-dimethylbutanoate?
The IUPAC name of (1,1,1-trifluoro-2-hydroxy-2,3,6-trimethylheptan-4-yl) 2,2-dimethylbutanoate (CID 159165579) is (1,1,1-trifluoro-2-hydroxy-2,3,6-trimethylheptan-4-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (1,1,1-trifluoro-2-hydroxy-2,3,6-trimethylheptan-4-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (1,1,1-trifluoro-2-hydroxy-2,3,6-trimethylheptan-4-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(CC(C)C)C(C)C(C)(O)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-2-hydroxy-2,3,6-trimethylheptan-4-yl) 2,2-dimethylbutanoate?
The InChIKey is AMZHZYIEPVQEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3O3/c1-8-14(5,6)13(20)22-12(9-10(2)3)11(4)15(7,21)16(17,18)19/h10-12,21H,8-9H2,1-7H3.
What are the key properties of (1,1,1-trifluoro-2-hydroxy-2,3,6-trimethylheptan-4-yl) 2,2-dimethylbutanoate?
(1,1,1-trifluoro-2-hydroxy-2,3,6-trimethylheptan-4-yl) 2,2-dimethylbutanoate has a molecular weight of 326.40 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-hydroxy-2,3,6-trimethylheptan-4-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 159165579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).