2,2,2-trifluoroethyl 5,9,13-trimethyltetradecanoate

C19H35F3O2 — CID 91692898

IUPAC2,2,2-trifluoroethyl 5,9,13-trimethyltetradecanoate
SMILESCC(C)CCCC(C)CCCC(C)CCCC(=O)OCC(F)(F)F
InChIInChI=1S/C19H35F3O2/c1-15(2)8-5-9-16(3)10-6-11-17(4)12-7-13-18(23)24-14-19(20,21)22/h15-17H,5-14H2,1-4H3
InChIKeyMRIXWTNACYHVIG-UHFFFAOYSA-N
MW352.48 g/mol
LogP6.53
Rot. Bonds13

About 2,2,2-trifluoroethyl 5,9,13-trimethyltetradecanoate

2,2,2-trifluoroethyl 5,9,13-trimethyltetradecanoate (PubChem CID 91692898) has the molecular formula C19H35F3O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 5,9,13-trimethyltetradecanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 5,9,13-trimethyltetradecanoate
PubChem CID91692898
Molecular FormulaC19H35F3O2
Molecular Weight352.48 g/mol
Exact Mass352.26
IUPAC Name2,2,2-trifluoroethyl 5,9,13-trimethyltetradecanoate
SMILESCC(C)CCCC(C)CCCC(C)CCCC(=O)OCC(F)(F)F
InChIInChI=1S/C19H35F3O2/c1-15(2)8-5-9-16(3)10-6-11-17(4)12-7-13-18(23)24-14-19(20,21)22/h15-17H,5-14H2,1-4H3
InChIKeyMRIXWTNACYHVIG-UHFFFAOYSA-N
XLogP6.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 5,9,13-trimethyltetradecanoate?
The IUPAC name of 2,2,2-trifluoroethyl 5,9,13-trimethyltetradecanoate (CID 91692898) is 2,2,2-trifluoroethyl 5,9,13-trimethyltetradecanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 5,9,13-trimethyltetradecanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 5,9,13-trimethyltetradecanoate is CC(C)CCCC(C)CCCC(C)CCCC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 5,9,13-trimethyltetradecanoate?
The InChIKey is MRIXWTNACYHVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35F3O2/c1-15(2)8-5-9-16(3)10-6-11-17(4)12-7-13-18(23)24-14-19(20,21)22/h15-17H,5-14H2,1-4H3.
What are the key properties of 2,2,2-trifluoroethyl 5,9,13-trimethyltetradecanoate?
2,2,2-trifluoroethyl 5,9,13-trimethyltetradecanoate has a molecular weight of 352.48 g/mol, XLogP of 6.53, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 5,9,13-trimethyltetradecanoate is sourced from PubChem (CID 91692898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).