4-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxy)pentanoic acid

C9H11F5O4 — CID 91694730

IUPAC4-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxy)pentanoic acid
SMILESCC(C)CC(OC(=O)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H11F5O4/c1-4(2)3-5(6(15)16)18-7(17)8(10,11)9(12,13)14/h4-5H,3H2,1-2H3,(H,15,16)
InChIKeyXEXKYFPORBOREK-UHFFFAOYSA-N
MW278.17 g/mol
LogP2.23
Rot. Bonds5

About 4-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxy)pentanoic acid

4-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxy)pentanoic acid (PubChem CID 91694730) has the molecular formula C9H11F5O4 and a molecular weight of 278.17 g/mol. Its IUPAC name is 4-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxy)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxy)pentanoic acid
PubChem CID91694730
Molecular FormulaC9H11F5O4
Molecular Weight278.17 g/mol
Exact Mass278.06
IUPAC Name4-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxy)pentanoic acid
SMILESCC(C)CC(OC(=O)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H11F5O4/c1-4(2)3-5(6(15)16)18-7(17)8(10,11)9(12,13)14/h4-5H,3H2,1-2H3,(H,15,16)
InChIKeyXEXKYFPORBOREK-UHFFFAOYSA-N
XLogP2.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxy)pentanoic acid 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

2-Hydroxyisocaproic acid, acetate
CID 13919217
2-Hydroxyisocaproic acid, trifluoroacetate
CID 91694714
2-Hydroxyisocaproic acid, heptafluorobutyrate
CID 91694733
ethyl (2R)-4-fluoro-2-hydroxy-4-methylpentanoate
CID 11571889
2-(Trifluoromethoxy)ethyl 3-hydroxy-2-(trifluoromethoxy)pentanoate
CID 134879258
2-(Trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)pentanoate
CID 134879259
4-Methyl-2-(2-methylpropanoyloxy)pentanoic acid
CID 123473198
2-(2,3,3,3-Tetrafluoro-2-hydroxypropanoyl)oxyethyl 2-methylbutanoate
CID 20826485
2-Fluoro-2-(2-fluoro-3-methylbutoxy)-3-methylpentanoic acid
CID 54086432
2-(3,4-Difluorobutanoyloxy)-3,3-difluorobutanoic acid
CID 57164506
[2-[4-(Difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxypentan-2-yl]oxy-2-oxoethyl] 2-methylbutanoate
CID 58881444
2-(1,1,2,2,3,3,3-Heptafluoropropoxy)pentanoic acid
CID 88080677

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxy)pentanoic acid?
The IUPAC name of 4-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxy)pentanoic acid (CID 91694730) is 4-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxy)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxy)pentanoic acid?
The canonical SMILES for 4-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxy)pentanoic acid is CC(C)CC(OC(=O)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 4-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxy)pentanoic acid?
The InChIKey is XEXKYFPORBOREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F5O4/c1-4(2)3-5(6(15)16)18-7(17)8(10,11)9(12,13)14/h4-5H,3H2,1-2H3,(H,15,16).
What are the key properties of 4-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxy)pentanoic acid?
4-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxy)pentanoic acid has a molecular weight of 278.17 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2,2,3,3,3-pentafluoropropanoyloxy)pentanoic acid is sourced from PubChem (CID 91694730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).