[2-[8,12-dimethyl-4-(trifluoromethyl)tridecyl]-2,5,7-trimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-6-yl] acetate

C31H46F6O3 — CID 10371012

About [2-[8,12-dimethyl-4-(trifluoromethyl)tridecyl]-2,5,7-trimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-6-yl] acetate

[2-[8,12-dimethyl-4-(trifluoromethyl)tridecyl]-2,5,7-trimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-6-yl] acetate (PubChem CID 10371012) has the molecular formula C31H46F6O3 and a molecular weight of 580.69 g/mol. Its IUPAC name is [2-[8,12-dimethyl-4-(trifluoromethyl)tridecyl]-2,5,7-trimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

• Compound Name: [2-[8,12-dimethyl-4-(trifluoromethyl)tridecyl]-2,5,7-trimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-6-yl] acetate
• PubChem CID: 10371012
• Molecular Formula: C31H46F6O3
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.34
• IUPAC Name: [2-[8,12-dimethyl-4-(trifluoromethyl)tridecyl]-2,5,7-trimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-6-yl] acetate
• SMILES: CC(=O)Oc1c(C)c2c(c(C(F)(F)F)c1C)OC(C)(CCCC(CCCC(C)CCCC(C)C)C(F)(F)F)CC2
• InChI: InChI=1S/C31H46F6O3/c1-19(2)11-8-12-20(3)13-9-14-24(30(32,33)34)15-10-17-29(7)18-16-25-21(4)27(39-23(6)38)22(5)26(28(25)40-29)31(35,36)37/h19-20,24H,8-18H2,1-7H3
• InChIKey: VTFILDCMEDYGCO-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	10.31
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-[8,12-dimethyl-4-(trifluoromethyl)tridecyl]-2,5,7-trimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-6-yl] acetate?

The IUPAC name of [2-[8,12-dimethyl-4-(trifluoromethyl)tridecyl]-2,5,7-trimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-6-yl] acetate (CID 10371012) is [2-[8,12-dimethyl-4-(trifluoromethyl)tridecyl]-2,5,7-trimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-6-yl] acetate.

What is the SMILES notation for [2-[8,12-dimethyl-4-(trifluoromethyl)tridecyl]-2,5,7-trimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-6-yl] acetate?

The canonical SMILES for [2-[8,12-dimethyl-4-(trifluoromethyl)tridecyl]-2,5,7-trimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-6-yl] acetate is CC(=O)Oc1c(C)c2c(c(C(F)(F)F)c1C)OC(C)(CCCC(CCCC(C)CCCC(C)C)C(F)(F)F)CC2.

What is the InChIKey of [2-[8,12-dimethyl-4-(trifluoromethyl)tridecyl]-2,5,7-trimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-6-yl] acetate?

The InChIKey is VTFILDCMEDYGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46F6O3/c1-19(2)11-8-12-20(3)13-9-14-24(30(32,33)34)15-10-17-29(7)18-16-25-21(4)27(39-23(6)38)22(5)26(28(25)40-29)31(35,36)37/h19-20,24H,8-18H2,1-7H3.

What are the key properties of [2-[8,12-dimethyl-4-(trifluoromethyl)tridecyl]-2,5,7-trimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-6-yl] acetate?

[2-[8,12-dimethyl-4-(trifluoromethyl)tridecyl]-2,5,7-trimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 580.69 g/mol, XLogP of 10.31, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[8,12-dimethyl-4-(trifluoromethyl)tridecyl]-2,5,7-trimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 10371012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).