3-hydroperoxy-4-pentan-3-yl-1-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isochromene

C16H21F3O4 — CID 11724424

IUPAC3-hydroperoxy-4-pentan-3-yl-1-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isochromene
SMILESCCC(CC)C1c2ccccc2C(OCC(F)(F)F)OC1OO
InChIInChI=1S/C16H21F3O4/c1-3-10(4-2)13-11-7-5-6-8-12(11)14(22-15(13)23-20)21-9-16(17,18)19/h5-8,10,13-15,20H,3-4,9H2,1-2H3
InChIKeyDWVFVERPNYVTTI-UHFFFAOYSA-N
MW334.33 g/mol
LogP4.63
Rot. Bonds6

About 3-hydroperoxy-4-pentan-3-yl-1-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isochromene

3-hydroperoxy-4-pentan-3-yl-1-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isochromene (PubChem CID 11724424) has the molecular formula C16H21F3O4 and a molecular weight of 334.33 g/mol. Its IUPAC name is 3-hydroperoxy-4-pentan-3-yl-1-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name3-hydroperoxy-4-pentan-3-yl-1-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isochromene
PubChem CID11724424
Molecular FormulaC16H21F3O4
Molecular Weight334.33 g/mol
Exact Mass334.14
IUPAC Name3-hydroperoxy-4-pentan-3-yl-1-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isochromene
SMILESCCC(CC)C1c2ccccc2C(OCC(F)(F)F)OC1OO
InChIInChI=1S/C16H21F3O4/c1-3-10(4-2)13-11-7-5-6-8-12(11)14(22-15(13)23-20)21-9-16(17,18)19/h5-8,10,13-15,20H,3-4,9H2,1-2H3
InChIKeyDWVFVERPNYVTTI-UHFFFAOYSA-N
XLogP4.63
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 54.63
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-4-pentan-3-yl-1-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isochromene?
The IUPAC name of 3-hydroperoxy-4-pentan-3-yl-1-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isochromene (CID 11724424) is 3-hydroperoxy-4-pentan-3-yl-1-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 3-hydroperoxy-4-pentan-3-yl-1-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isochromene?
The canonical SMILES for 3-hydroperoxy-4-pentan-3-yl-1-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isochromene is CCC(CC)C1c2ccccc2C(OCC(F)(F)F)OC1OO.
What is the InChIKey of 3-hydroperoxy-4-pentan-3-yl-1-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isochromene?
The InChIKey is DWVFVERPNYVTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O4/c1-3-10(4-2)13-11-7-5-6-8-12(11)14(22-15(13)23-20)21-9-16(17,18)19/h5-8,10,13-15,20H,3-4,9H2,1-2H3.
What are the key properties of 3-hydroperoxy-4-pentan-3-yl-1-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isochromene?
3-hydroperoxy-4-pentan-3-yl-1-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isochromene has a molecular weight of 334.33 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroperoxy-4-pentan-3-yl-1-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 11724424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).