2,2,2-trifluoroethyl 5-methyl-5-(2-methylbutanoyloxy)heptanoate

C15H25F3O4 — CID 58004962

IUPAC2,2,2-trifluoroethyl 5-methyl-5-(2-methylbutanoyloxy)heptanoate
SMILESCCC(C)C(=O)OC(C)(CC)CCCC(=O)OCC(F)(F)F
InChIInChI=1S/C15H25F3O4/c1-5-11(3)13(20)22-14(4,6-2)9-7-8-12(19)21-10-15(16,17)18/h11H,5-10H2,1-4H3
InChIKeyXSULZIXZWOVRSK-UHFFFAOYSA-N
MW326.36 g/mol
LogP4.02
Rot. Bonds9

About 2,2,2-trifluoroethyl 5-methyl-5-(2-methylbutanoyloxy)heptanoate

2,2,2-trifluoroethyl 5-methyl-5-(2-methylbutanoyloxy)heptanoate (PubChem CID 58004962) has the molecular formula C15H25F3O4 and a molecular weight of 326.36 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 5-methyl-5-(2-methylbutanoyloxy)heptanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 5-methyl-5-(2-methylbutanoyloxy)heptanoate
PubChem CID58004962
Molecular FormulaC15H25F3O4
Molecular Weight326.36 g/mol
Exact Mass326.17
IUPAC Name2,2,2-trifluoroethyl 5-methyl-5-(2-methylbutanoyloxy)heptanoate
SMILESCCC(C)C(=O)OC(C)(CC)CCCC(=O)OCC(F)(F)F
InChIInChI=1S/C15H25F3O4/c1-5-11(3)13(20)22-14(4,6-2)9-7-8-12(19)21-10-15(16,17)18/h11H,5-10H2,1-4H3
InChIKeyXSULZIXZWOVRSK-UHFFFAOYSA-N
XLogP4.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 5-methyl-5-(2-methylbutanoyloxy)heptanoate?
The IUPAC name of 2,2,2-trifluoroethyl 5-methyl-5-(2-methylbutanoyloxy)heptanoate (CID 58004962) is 2,2,2-trifluoroethyl 5-methyl-5-(2-methylbutanoyloxy)heptanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 5-methyl-5-(2-methylbutanoyloxy)heptanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 5-methyl-5-(2-methylbutanoyloxy)heptanoate is CCC(C)C(=O)OC(C)(CC)CCCC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 5-methyl-5-(2-methylbutanoyloxy)heptanoate?
The InChIKey is XSULZIXZWOVRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3O4/c1-5-11(3)13(20)22-14(4,6-2)9-7-8-12(19)21-10-15(16,17)18/h11H,5-10H2,1-4H3.
What are the key properties of 2,2,2-trifluoroethyl 5-methyl-5-(2-methylbutanoyloxy)heptanoate?
2,2,2-trifluoroethyl 5-methyl-5-(2-methylbutanoyloxy)heptanoate has a molecular weight of 326.36 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 5-methyl-5-(2-methylbutanoyloxy)heptanoate is sourced from PubChem (CID 58004962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).