[2,5,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate

C30H47F3O3 — CID 10029405

About [2,5,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate

[2,5,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate (PubChem CID 10029405) has the molecular formula C30H47F3O3 and a molecular weight of 512.70 g/mol. Its IUPAC name is [2,5,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

• Compound Name: [2,5,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate
• PubChem CID: 10029405
• Molecular Formula: C30H47F3O3
• Molecular Weight: 512.70 g/mol
• Exact Mass: 512.35
• IUPAC Name: [2,5,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate
• SMILES: CC(=O)Oc1cc(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C(F)(F)F)O2
• InChI: InChI=1S/C30H47F3O3/c1-20(13-9-15-23(4)30(31,32)33)11-8-12-21(2)14-10-17-29(7)18-16-26-24(5)27(35-25(6)34)19-22(3)28(26)36-29/h19-21,23H,8-18H2,1-7H3
• InChIKey: JBBNOZYUPBBSEH-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.70
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,5,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate?

The IUPAC name of [2,5,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate (CID 10029405) is [2,5,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate.

What is the SMILES notation for [2,5,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate?

The canonical SMILES for [2,5,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate is CC(=O)Oc1cc(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C(F)(F)F)O2.

What is the InChIKey of [2,5,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate?

The InChIKey is JBBNOZYUPBBSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47F3O3/c1-20(13-9-15-23(4)30(31,32)33)11-8-12-21(2)14-10-17-29(7)18-16-26-24(5)27(35-25(6)34)19-22(3)28(26)36-29/h19-21,23H,8-18H2,1-7H3.

What are the key properties of [2,5,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate?

[2,5,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 512.70 g/mol, XLogP of 9.29, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2,5,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 10029405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).