[2,2-difluoro-1-oxo-1-(5,5,5-trifluoropentoxy)pentan-3-yl] 2,2-dimethylbutanoate

C16H25F5O4 — CID 118257807

IUPAC[2,2-difluoro-1-oxo-1-(5,5,5-trifluoropentoxy)pentan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(OC(=O)C(C)(C)CC)C(F)(F)C(=O)OCCCCC(F)(F)F
InChIInChI=1S/C16H25F5O4/c1-5-11(25-12(22)14(3,4)6-2)16(20,21)13(23)24-10-8-7-9-15(17,18)19/h11H,5-10H2,1-4H3
InChIKeyOJALANSDZDZYOA-UHFFFAOYSA-N
MW376.36 g/mol
LogP4.66
Rot. Bonds10

About [2,2-difluoro-1-oxo-1-(5,5,5-trifluoropentoxy)pentan-3-yl] 2,2-dimethylbutanoate

[2,2-difluoro-1-oxo-1-(5,5,5-trifluoropentoxy)pentan-3-yl] 2,2-dimethylbutanoate (PubChem CID 118257807) has the molecular formula C16H25F5O4 and a molecular weight of 376.36 g/mol. Its IUPAC name is [2,2-difluoro-1-oxo-1-(5,5,5-trifluoropentoxy)pentan-3-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2,2-difluoro-1-oxo-1-(5,5,5-trifluoropentoxy)pentan-3-yl] 2,2-dimethylbutanoate
PubChem CID118257807
Molecular FormulaC16H25F5O4
Molecular Weight376.36 g/mol
Exact Mass376.17
IUPAC Name[2,2-difluoro-1-oxo-1-(5,5,5-trifluoropentoxy)pentan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(OC(=O)C(C)(C)CC)C(F)(F)C(=O)OCCCCC(F)(F)F
InChIInChI=1S/C16H25F5O4/c1-5-11(25-12(22)14(3,4)6-2)16(20,21)13(23)24-10-8-7-9-15(17,18)19/h11H,5-10H2,1-4H3
InChIKeyOJALANSDZDZYOA-UHFFFAOYSA-N
XLogP4.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2,2-difluoro-1-oxo-1-(5,5,5-trifluoropentoxy)pentan-3-yl] 2,2-dimethylbutanoate with MolForge

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

Launch Full Analysis

Related Compounds

[1-oxo-1-(3,3,3-trifluoropropoxy)propan-2-yl] 2,2-dimethylbutanoate
CID 88573939
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
[3,3-difluoro-4-oxo-4-(2,2,2-trifluoroethoxy)butan-2-yl] 2,2-dimethylbutanoate
CID 59611868
butyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate
CID 86663489
pentyl 2,2-dimethylbutanoate
CID 59940538
hexyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
CID 91600817
[2,2-difluoro-1-oxo-1-(2,2,2-trifluoroethoxy)pentan-3-yl] 2-tert-butyl-2,4,4-trimethylhexanoate
CID 90305078
1-O-[4-(2,2-dimethylbutanoyloxy)butyl] 5-O-propan-2-yl 3,3-difluoropentanedioate;methane
CID 161331937
[2,2-difluoro-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl] 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate;trifluoromethyl 2,2-dimethylbutanoate;3,3,3-trifluoropropyl 3-(2,2-dimethylbutanoyloxy)-3-ethylpentanoate
CID 165097908
4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate;4-O-[2-(2-methylbutanoyloxy)ethyl] 1-O-(3,3,3-trifluoropropyl) butanedioate
CID 123520350
tridecyl 2,2-dimethylbutanoate
CID 59651442
[2,2-difluoro-1-(3-methoxypropoxy)-1-oxopentan-3-yl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;3-methoxypropyl 2,2-difluoro-3-(2-methylprop-2-enoyloxy)pentanoate;1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate;1,1,1-trifluoropropan-2-yl 2-methylprop-2-enoate
CID 159873757

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-1-oxo-1-(5,5,5-trifluoropentoxy)pentan-3-yl] 2,2-dimethylbutanoate?
The IUPAC name of [2,2-difluoro-1-oxo-1-(5,5,5-trifluoropentoxy)pentan-3-yl] 2,2-dimethylbutanoate (CID 118257807) is [2,2-difluoro-1-oxo-1-(5,5,5-trifluoropentoxy)pentan-3-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2,2-difluoro-1-oxo-1-(5,5,5-trifluoropentoxy)pentan-3-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [2,2-difluoro-1-oxo-1-(5,5,5-trifluoropentoxy)pentan-3-yl] 2,2-dimethylbutanoate is CCC(OC(=O)C(C)(C)CC)C(F)(F)C(=O)OCCCCC(F)(F)F.
What is the InChIKey of [2,2-difluoro-1-oxo-1-(5,5,5-trifluoropentoxy)pentan-3-yl] 2,2-dimethylbutanoate?
The InChIKey is OJALANSDZDZYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F5O4/c1-5-11(25-12(22)14(3,4)6-2)16(20,21)13(23)24-10-8-7-9-15(17,18)19/h11H,5-10H2,1-4H3.
What are the key properties of [2,2-difluoro-1-oxo-1-(5,5,5-trifluoropentoxy)pentan-3-yl] 2,2-dimethylbutanoate?
[2,2-difluoro-1-oxo-1-(5,5,5-trifluoropentoxy)pentan-3-yl] 2,2-dimethylbutanoate has a molecular weight of 376.36 g/mol, XLogP of 4.66, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-1-oxo-1-(5,5,5-trifluoropentoxy)pentan-3-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 118257807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).