2-methylpropyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate

C15H13F7O4 — CID 91748919

IUPAC2-methylpropyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate
SMILESCC(C)COC(=O)c1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C15H13F7O4/c1-8(2)7-25-11(23)9-3-5-10(6-4-9)26-12(24)13(16,17)14(18,19)15(20,21)22/h3-6,8H,7H2,1-2H3
InChIKeyCSTRTTJRMJWTFJ-UHFFFAOYSA-N
MW390.25 g/mol
LogP4.24
Rot. Bonds6

About 2-methylpropyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate

2-methylpropyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate (PubChem CID 91748919) has the molecular formula C15H13F7O4 and a molecular weight of 390.25 g/mol. Its IUPAC name is 2-methylpropyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate
PubChem CID91748919
Molecular FormulaC15H13F7O4
Molecular Weight390.25 g/mol
Exact Mass390.07
IUPAC Name2-methylpropyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate
SMILESCC(C)COC(=O)c1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C15H13F7O4/c1-8(2)7-25-11(23)9-3-5-10(6-4-9)26-12(24)13(16,17)14(18,19)15(20,21)22/h3-6,8H,7H2,1-2H3
InChIKeyCSTRTTJRMJWTFJ-UHFFFAOYSA-N
XLogP4.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.25
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate?
The IUPAC name of 2-methylpropyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate (CID 91748919) is 2-methylpropyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate.
What is the SMILES notation for 2-methylpropyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate?
The canonical SMILES for 2-methylpropyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate is CC(C)COC(=O)c1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 2-methylpropyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate?
The InChIKey is CSTRTTJRMJWTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F7O4/c1-8(2)7-25-11(23)9-3-5-10(6-4-9)26-12(24)13(16,17)14(18,19)15(20,21)22/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-methylpropyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate?
2-methylpropyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate has a molecular weight of 390.25 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate is sourced from PubChem (CID 91748919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).