3-methylbutyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate

C15H18F6O6 — CID 53251619

IUPAC3-methylbutyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate
SMILESC=C(C)C(=O)OCC(=O)OC(C(=O)OCCC(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H18F6O6/c1-8(2)5-6-25-12(24)13(14(16,17)18,15(19,20)21)27-10(22)7-26-11(23)9(3)4/h8H,3,5-7H2,1-2,4H3
InChIKeyNDGUYBLPKNYFBD-UHFFFAOYSA-N
MW408.29 g/mol
LogP3.10
Rot. Bonds8

About 3-methylbutyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate

3-methylbutyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate (PubChem CID 53251619) has the molecular formula C15H18F6O6 and a molecular weight of 408.29 g/mol. Its IUPAC name is 3-methylbutyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name3-methylbutyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate
PubChem CID53251619
Molecular FormulaC15H18F6O6
Molecular Weight408.29 g/mol
Exact Mass408.10
IUPAC Name3-methylbutyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate
SMILESC=C(C)C(=O)OCC(=O)OC(C(=O)OCCC(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H18F6O6/c1-8(2)5-6-25-12(24)13(14(16,17)18,15(19,20)21)27-10(22)7-26-11(23)9(3)4/h8H,3,5-7H2,1-2,4H3
InChIKeyNDGUYBLPKNYFBD-UHFFFAOYSA-N
XLogP3.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate?
The IUPAC name of 3-methylbutyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate (CID 53251619) is 3-methylbutyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate.
What is the SMILES notation for 3-methylbutyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate?
The canonical SMILES for 3-methylbutyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate is C=C(C)C(=O)OCC(=O)OC(C(=O)OCCC(C)C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-methylbutyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate?
The InChIKey is NDGUYBLPKNYFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F6O6/c1-8(2)5-6-25-12(24)13(14(16,17)18,15(19,20)21)27-10(22)7-26-11(23)9(3)4/h8H,3,5-7H2,1-2,4H3.
What are the key properties of 3-methylbutyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate?
3-methylbutyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate has a molecular weight of 408.29 g/mol, XLogP of 3.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 3,3,3-trifluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 53251619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).