ditert-butyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate

C13H19F5O5 — CID 156762014

IUPACditert-butyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
SMILESCC(C)(C)OC(=O)C(O)(C(=O)OC(C)(C)C)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H19F5O5/c1-9(2,3)22-7(19)11(21,8(20)23-10(4,5)6)12(14,15)13(16,17)18/h21H,1-6H3
InChIKeyVNSJYCZKRBUPFH-UHFFFAOYSA-N
MW350.28 g/mol
LogP2.60
Rot. Bonds3

About ditert-butyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate

ditert-butyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate (PubChem CID 156762014) has the molecular formula C13H19F5O5 and a molecular weight of 350.28 g/mol. Its IUPAC name is ditert-butyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
PubChem CID156762014
Molecular FormulaC13H19F5O5
Molecular Weight350.28 g/mol
Exact Mass350.12
IUPAC Nameditert-butyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
SMILESCC(C)(C)OC(=O)C(O)(C(=O)OC(C)(C)C)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H19F5O5/c1-9(2,3)22-7(19)11(21,8(20)23-10(4,5)6)12(14,15)13(16,17)18/h21H,1-6H3
InChIKeyVNSJYCZKRBUPFH-UHFFFAOYSA-N
XLogP2.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze ditert-butyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate 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 ditert-butyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate?
The IUPAC name of ditert-butyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate (CID 156762014) is ditert-butyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate.
What is the SMILES notation for ditert-butyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate?
The canonical SMILES for ditert-butyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate is CC(C)(C)OC(=O)C(O)(C(=O)OC(C)(C)C)C(F)(F)C(F)(F)F.
What is the InChIKey of ditert-butyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate?
The InChIKey is VNSJYCZKRBUPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F5O5/c1-9(2,3)22-7(19)11(21,8(20)23-10(4,5)6)12(14,15)13(16,17)18/h21H,1-6H3.
What are the key properties of ditert-butyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate?
ditert-butyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate has a molecular weight of 350.28 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate is sourced from PubChem (CID 156762014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).