3-[1,1-di(propan-2-yloxy)ethyl]-1,1,1-trifluoroundecane

C19H37F3O2 — CID 151638296

IUPAC3-[1,1-di(propan-2-yloxy)ethyl]-1,1,1-trifluoroundecane
SMILESCCCCCCCCC(CC(F)(F)F)C(C)(OC(C)C)OC(C)C
InChIInChI=1S/C19H37F3O2/c1-7-8-9-10-11-12-13-17(14-19(20,21)22)18(6,23-15(2)3)24-16(4)5/h15-17H,7-14H2,1-6H3
InChIKeyQRZDITOIYOYGQS-UHFFFAOYSA-N
MW354.50 g/mol
LogP6.87
Rot. Bonds13

About 3-[1,1-di(propan-2-yloxy)ethyl]-1,1,1-trifluoroundecane

3-[1,1-di(propan-2-yloxy)ethyl]-1,1,1-trifluoroundecane (PubChem CID 151638296) has the molecular formula C19H37F3O2 and a molecular weight of 354.50 g/mol. Its IUPAC name is 3-[1,1-di(propan-2-yloxy)ethyl]-1,1,1-trifluoroundecane.

Molecular Properties

Compound Name3-[1,1-di(propan-2-yloxy)ethyl]-1,1,1-trifluoroundecane
PubChem CID151638296
Molecular FormulaC19H37F3O2
Molecular Weight354.50 g/mol
Exact Mass354.27
IUPAC Name3-[1,1-di(propan-2-yloxy)ethyl]-1,1,1-trifluoroundecane
SMILESCCCCCCCCC(CC(F)(F)F)C(C)(OC(C)C)OC(C)C
InChIInChI=1S/C19H37F3O2/c1-7-8-9-10-11-12-13-17(14-19(20,21)22)18(6,23-15(2)3)24-16(4)5/h15-17H,7-14H2,1-6H3
InChIKeyQRZDITOIYOYGQS-UHFFFAOYSA-N
XLogP6.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.50
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1,1-di(propan-2-yloxy)ethyl]-1,1,1-trifluoroundecane?
The IUPAC name of 3-[1,1-di(propan-2-yloxy)ethyl]-1,1,1-trifluoroundecane (CID 151638296) is 3-[1,1-di(propan-2-yloxy)ethyl]-1,1,1-trifluoroundecane.
What is the SMILES notation for 3-[1,1-di(propan-2-yloxy)ethyl]-1,1,1-trifluoroundecane?
The canonical SMILES for 3-[1,1-di(propan-2-yloxy)ethyl]-1,1,1-trifluoroundecane is CCCCCCCCC(CC(F)(F)F)C(C)(OC(C)C)OC(C)C.
What is the InChIKey of 3-[1,1-di(propan-2-yloxy)ethyl]-1,1,1-trifluoroundecane?
The InChIKey is QRZDITOIYOYGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37F3O2/c1-7-8-9-10-11-12-13-17(14-19(20,21)22)18(6,23-15(2)3)24-16(4)5/h15-17H,7-14H2,1-6H3.
What are the key properties of 3-[1,1-di(propan-2-yloxy)ethyl]-1,1,1-trifluoroundecane?
3-[1,1-di(propan-2-yloxy)ethyl]-1,1,1-trifluoroundecane has a molecular weight of 354.50 g/mol, XLogP of 6.87, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-di(propan-2-yloxy)ethyl]-1,1,1-trifluoroundecane is sourced from PubChem (CID 151638296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).