3-hydroperoxy-3,4,4-trimethyl-1-(2,2,2-trifluoroethoxy)-1H-isochromene

C14H17F3O4 — CID 10852157

IUPAC3-hydroperoxy-3,4,4-trimethyl-1-(2,2,2-trifluoroethoxy)-1H-isochromene
SMILESCC1(OO)OC(OCC(F)(F)F)c2ccccc2C1(C)C
InChIInChI=1S/C14H17F3O4/c1-12(2)10-7-5-4-6-9(10)11(19-8-14(15,16)17)20-13(12,3)21-18/h4-7,11,18H,8H2,1-3H3
InChIKeyGUCUBHRYJJTXTB-UHFFFAOYSA-N
MW306.28 g/mol
LogP3.78
Rot. Bonds3

About 3-hydroperoxy-3,4,4-trimethyl-1-(2,2,2-trifluoroethoxy)-1H-isochromene

3-hydroperoxy-3,4,4-trimethyl-1-(2,2,2-trifluoroethoxy)-1H-isochromene (PubChem CID 10852157) has the molecular formula C14H17F3O4 and a molecular weight of 306.28 g/mol. Its IUPAC name is 3-hydroperoxy-3,4,4-trimethyl-1-(2,2,2-trifluoroethoxy)-1H-isochromene.

Molecular Properties

Compound Name3-hydroperoxy-3,4,4-trimethyl-1-(2,2,2-trifluoroethoxy)-1H-isochromene
PubChem CID10852157
Molecular FormulaC14H17F3O4
Molecular Weight306.28 g/mol
Exact Mass306.11
IUPAC Name3-hydroperoxy-3,4,4-trimethyl-1-(2,2,2-trifluoroethoxy)-1H-isochromene
SMILESCC1(OO)OC(OCC(F)(F)F)c2ccccc2C1(C)C
InChIInChI=1S/C14H17F3O4/c1-12(2)10-7-5-4-6-9(10)11(19-8-14(15,16)17)20-13(12,3)21-18/h4-7,11,18H,8H2,1-3H3
InChIKeyGUCUBHRYJJTXTB-UHFFFAOYSA-N
XLogP3.78
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroperoxy-3,4,4-trimethyl-1-(2,2,2-trifluoroethoxy)-1H-isochromene?
The IUPAC name of 3-hydroperoxy-3,4,4-trimethyl-1-(2,2,2-trifluoroethoxy)-1H-isochromene (CID 10852157) is 3-hydroperoxy-3,4,4-trimethyl-1-(2,2,2-trifluoroethoxy)-1H-isochromene.
What is the SMILES notation for 3-hydroperoxy-3,4,4-trimethyl-1-(2,2,2-trifluoroethoxy)-1H-isochromene?
The canonical SMILES for 3-hydroperoxy-3,4,4-trimethyl-1-(2,2,2-trifluoroethoxy)-1H-isochromene is CC1(OO)OC(OCC(F)(F)F)c2ccccc2C1(C)C.
What is the InChIKey of 3-hydroperoxy-3,4,4-trimethyl-1-(2,2,2-trifluoroethoxy)-1H-isochromene?
The InChIKey is GUCUBHRYJJTXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O4/c1-12(2)10-7-5-4-6-9(10)11(19-8-14(15,16)17)20-13(12,3)21-18/h4-7,11,18H,8H2,1-3H3.
What are the key properties of 3-hydroperoxy-3,4,4-trimethyl-1-(2,2,2-trifluoroethoxy)-1H-isochromene?
3-hydroperoxy-3,4,4-trimethyl-1-(2,2,2-trifluoroethoxy)-1H-isochromene has a molecular weight of 306.28 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroperoxy-3,4,4-trimethyl-1-(2,2,2-trifluoroethoxy)-1H-isochromene is sourced from PubChem (CID 10852157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).