[8-iodo-2,5,7-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate

C30H46F3IO3 — CID 10326773

About [8-iodo-2,5,7-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate

[8-iodo-2,5,7-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate (PubChem CID 10326773) has the molecular formula C30H46F3IO3 and a molecular weight of 638.59 g/mol. Its IUPAC name is [8-iodo-2,5,7-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

• Compound Name: [8-iodo-2,5,7-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate
• PubChem CID: 10326773
• Molecular Formula: C30H46F3IO3
• Molecular Weight: 638.59 g/mol
• Exact Mass: 638.24
• IUPAC Name: [8-iodo-2,5,7-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate
• SMILES: CC(=O)Oc1c(C)c(I)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C(F)(F)F)O2
• InChI: InChI=1S/C30H46F3IO3/c1-19(13-9-15-21(3)30(31,32)33)11-8-12-20(2)14-10-17-29(7)18-16-25-22(4)27(36-24(6)35)23(5)26(34)28(25)37-29/h19-21H,8-18H2,1-7H3
• InChIKey: LVNNXVJFDVPLDV-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.59
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-iodo-2,5,7-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate?

The IUPAC name of [8-iodo-2,5,7-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate (CID 10326773) is [8-iodo-2,5,7-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate.

What is the SMILES notation for [8-iodo-2,5,7-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate?

The canonical SMILES for [8-iodo-2,5,7-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate is CC(=O)Oc1c(C)c(I)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C(F)(F)F)O2.

What is the InChIKey of [8-iodo-2,5,7-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate?

The InChIKey is LVNNXVJFDVPLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46F3IO3/c1-19(13-9-15-21(3)30(31,32)33)11-8-12-20(2)14-10-17-29(7)18-16-25-22(4)27(36-24(6)35)23(5)26(34)28(25)37-29/h19-21H,8-18H2,1-7H3.

What are the key properties of [8-iodo-2,5,7-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate?

[8-iodo-2,5,7-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 638.59 g/mol, XLogP of 9.90, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [8-iodo-2,5,7-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 10326773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).