[5,5,5-trifluoro-4-(2-methoxypropan-2-yloxy)-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2-carboxylate

C18H26F6O4 — CID 58640846

IUPAC[5,5,5-trifluoro-4-(2-methoxypropan-2-yloxy)-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(C)(C)OC(CCCOC(=O)C1CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H26F6O4/c1-15(2,26-3)28-16(17(19,20)21,18(22,23)24)7-4-8-27-14(25)13-10-11-5-6-12(13)9-11/h11-13H,4-10H2,1-3H3
InChIKeyWSJOVJDFYQEDDX-UHFFFAOYSA-N
MW420.39 g/mol
LogP5.01
Rot. Bonds8

About [5,5,5-trifluoro-4-(2-methoxypropan-2-yloxy)-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2-carboxylate

[5,5,5-trifluoro-4-(2-methoxypropan-2-yloxy)-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58640846) has the molecular formula C18H26F6O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is [5,5,5-trifluoro-4-(2-methoxypropan-2-yloxy)-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[5,5,5-trifluoro-4-(2-methoxypropan-2-yloxy)-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58640846
Molecular FormulaC18H26F6O4
Molecular Weight420.39 g/mol
Exact Mass420.17
IUPAC Name[5,5,5-trifluoro-4-(2-methoxypropan-2-yloxy)-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(C)(C)OC(CCCOC(=O)C1CC2CCC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H26F6O4/c1-15(2,26-3)28-16(17(19,20)21,18(22,23)24)7-4-8-27-14(25)13-10-11-5-6-12(13)9-11/h11-13H,4-10H2,1-3H3
InChIKeyWSJOVJDFYQEDDX-UHFFFAOYSA-N
XLogP5.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.39
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5,5,5-trifluoro-4-(2-methoxypropan-2-yloxy)-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [5,5,5-trifluoro-4-(2-methoxypropan-2-yloxy)-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2-carboxylate (CID 58640846) is [5,5,5-trifluoro-4-(2-methoxypropan-2-yloxy)-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [5,5,5-trifluoro-4-(2-methoxypropan-2-yloxy)-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [5,5,5-trifluoro-4-(2-methoxypropan-2-yloxy)-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2-carboxylate is COC(C)(C)OC(CCCOC(=O)C1CC2CCC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [5,5,5-trifluoro-4-(2-methoxypropan-2-yloxy)-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is WSJOVJDFYQEDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F6O4/c1-15(2,26-3)28-16(17(19,20)21,18(22,23)24)7-4-8-27-14(25)13-10-11-5-6-12(13)9-11/h11-13H,4-10H2,1-3H3.
What are the key properties of [5,5,5-trifluoro-4-(2-methoxypropan-2-yloxy)-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2-carboxylate?
[5,5,5-trifluoro-4-(2-methoxypropan-2-yloxy)-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 420.39 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5,5-trifluoro-4-(2-methoxypropan-2-yloxy)-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58640846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).