4-[1,1-di(propan-2-yloxy)ethyl]-1,1,1-trifluorododecane

C20H39F3O2 — CID 150868412

IUPAC4-[1,1-di(propan-2-yloxy)ethyl]-1,1,1-trifluorododecane
SMILESCCCCCCCCC(CCC(F)(F)F)C(C)(OC(C)C)OC(C)C
InChIInChI=1S/C20H39F3O2/c1-7-8-9-10-11-12-13-18(14-15-20(21,22)23)19(6,24-16(2)3)25-17(4)5/h16-18H,7-15H2,1-6H3
InChIKeyKTNJOAQAMBOKMK-UHFFFAOYSA-N
MW368.52 g/mol
LogP7.26
Rot. Bonds14

About 4-[1,1-di(propan-2-yloxy)ethyl]-1,1,1-trifluorododecane

4-[1,1-di(propan-2-yloxy)ethyl]-1,1,1-trifluorododecane (PubChem CID 150868412) has the molecular formula C20H39F3O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is 4-[1,1-di(propan-2-yloxy)ethyl]-1,1,1-trifluorododecane.

Molecular Properties

Compound Name4-[1,1-di(propan-2-yloxy)ethyl]-1,1,1-trifluorododecane
PubChem CID150868412
Molecular FormulaC20H39F3O2
Molecular Weight368.52 g/mol
Exact Mass368.29
IUPAC Name4-[1,1-di(propan-2-yloxy)ethyl]-1,1,1-trifluorododecane
SMILESCCCCCCCCC(CCC(F)(F)F)C(C)(OC(C)C)OC(C)C
InChIInChI=1S/C20H39F3O2/c1-7-8-9-10-11-12-13-18(14-15-20(21,22)23)19(6,24-16(2)3)25-17(4)5/h16-18H,7-15H2,1-6H3
InChIKeyKTNJOAQAMBOKMK-UHFFFAOYSA-N
XLogP7.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 57.26
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'}

Analyze 4-[1,1-di(propan-2-yloxy)ethyl]-1,1,1-trifluorododecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1,1-di(propan-2-yloxy)ethyl]-1,1,1-trifluorododecane?
The IUPAC name of 4-[1,1-di(propan-2-yloxy)ethyl]-1,1,1-trifluorododecane (CID 150868412) is 4-[1,1-di(propan-2-yloxy)ethyl]-1,1,1-trifluorododecane.
What is the SMILES notation for 4-[1,1-di(propan-2-yloxy)ethyl]-1,1,1-trifluorododecane?
The canonical SMILES for 4-[1,1-di(propan-2-yloxy)ethyl]-1,1,1-trifluorododecane is CCCCCCCCC(CCC(F)(F)F)C(C)(OC(C)C)OC(C)C.
What is the InChIKey of 4-[1,1-di(propan-2-yloxy)ethyl]-1,1,1-trifluorododecane?
The InChIKey is KTNJOAQAMBOKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39F3O2/c1-7-8-9-10-11-12-13-18(14-15-20(21,22)23)19(6,24-16(2)3)25-17(4)5/h16-18H,7-15H2,1-6H3.
What are the key properties of 4-[1,1-di(propan-2-yloxy)ethyl]-1,1,1-trifluorododecane?
4-[1,1-di(propan-2-yloxy)ethyl]-1,1,1-trifluorododecane has a molecular weight of 368.52 g/mol, XLogP of 7.26, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1-di(propan-2-yloxy)ethyl]-1,1,1-trifluorododecane is sourced from PubChem (CID 150868412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).