[9-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methylprop-2-enoate

C20H24F6O3 — CID 89424032

IUPAC[9-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CC1C1C3CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C3)C21
InChIInChI=1S/C20H24F6O3/c1-8(2)17(27)29-14-6-10-5-13(14)16-9-3-11(12(4-9)15(10)16)7-18(28,19(21,22)23)20(24,25)26/h9-16,28H,1,3-7H2,2H3
InChIKeyKEHILMXMUGUCDS-UHFFFAOYSA-N
MW426.40 g/mol
LogP4.65
Rot. Bonds4

About [9-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methylprop-2-enoate

[9-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methylprop-2-enoate (PubChem CID 89424032) has the molecular formula C20H24F6O3 and a molecular weight of 426.40 g/mol. Its IUPAC name is [9-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[9-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methylprop-2-enoate
PubChem CID89424032
Molecular FormulaC20H24F6O3
Molecular Weight426.40 g/mol
Exact Mass426.16
IUPAC Name[9-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2CC1C1C3CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C3)C21
InChIInChI=1S/C20H24F6O3/c1-8(2)17(27)29-14-6-10-5-13(14)16-9-3-11(12(4-9)15(10)16)7-18(28,19(21,22)23)20(24,25)26/h9-16,28H,1,3-7H2,2H3
InChIKeyKEHILMXMUGUCDS-UHFFFAOYSA-N
XLogP4.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methylprop-2-enoate?
The IUPAC name of [9-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methylprop-2-enoate (CID 89424032) is [9-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methylprop-2-enoate.
What is the SMILES notation for [9-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methylprop-2-enoate?
The canonical SMILES for [9-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC2CC1C1C3CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C3)C21.
What is the InChIKey of [9-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methylprop-2-enoate?
The InChIKey is KEHILMXMUGUCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F6O3/c1-8(2)17(27)29-14-6-10-5-13(14)16-9-3-11(12(4-9)15(10)16)7-18(28,19(21,22)23)20(24,25)26/h9-16,28H,1,3-7H2,2H3.
What are the key properties of [9-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methylprop-2-enoate?
[9-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methylprop-2-enoate has a molecular weight of 426.40 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 2-methylprop-2-enoate is sourced from PubChem (CID 89424032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).