[9-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4,4-dimethyl-2-propan-2-ylpentanoate

C26H38F6O3 — CID 139405097

IUPAC[9-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(CC(C)(C)C)C(=O)OC1CC2CC1C1C3CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C3)C21
InChIInChI=1S/C26H38F6O3/c1-12(2)18(11-23(3,4)5)22(33)35-19-9-14-8-17(19)21-13-6-15(16(7-13)20(14)21)10-24(34,25(27,28)29)26(30,31)32/h12-21,34H,6-11H2,1-5H3
InChIKeyWBVUYBTVMPTEKK-UHFFFAOYSA-N
MW512.58 g/mol
LogP6.78
Rot. Bonds6

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

[9-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4,4-dimethyl-2-propan-2-ylpentanoate (PubChem CID 139405097) has the molecular formula C26H38F6O3 and a molecular weight of 512.58 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] 4,4-dimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name[9-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4,4-dimethyl-2-propan-2-ylpentanoate
PubChem CID139405097
Molecular FormulaC26H38F6O3
Molecular Weight512.58 g/mol
Exact Mass512.27
IUPAC Name[9-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4,4-dimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(CC(C)(C)C)C(=O)OC1CC2CC1C1C3CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C3)C21
InChIInChI=1S/C26H38F6O3/c1-12(2)18(11-23(3,4)5)22(33)35-19-9-14-8-17(19)21-13-6-15(16(7-13)20(14)21)10-24(34,25(27,28)29)26(30,31)32/h12-21,34H,6-11H2,1-5H3
InChIKeyWBVUYBTVMPTEKK-UHFFFAOYSA-N
XLogP6.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_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] 4,4-dimethyl-2-propan-2-ylpentanoate?
The IUPAC name of [9-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4,4-dimethyl-2-propan-2-ylpentanoate (CID 139405097) is [9-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4,4-dimethyl-2-propan-2-ylpentanoate.
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] 4,4-dimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for [9-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4,4-dimethyl-2-propan-2-ylpentanoate is CC(C)C(CC(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] 4,4-dimethyl-2-propan-2-ylpentanoate?
The InChIKey is WBVUYBTVMPTEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F6O3/c1-12(2)18(11-23(3,4)5)22(33)35-19-9-14-8-17(19)21-13-6-15(16(7-13)20(14)21)10-24(34,25(27,28)29)26(30,31)32/h12-21,34H,6-11H2,1-5H3.
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] 4,4-dimethyl-2-propan-2-ylpentanoate?
[9-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4,4-dimethyl-2-propan-2-ylpentanoate has a molecular weight of 512.58 g/mol, XLogP of 6.78, 6 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] 4,4-dimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 139405097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).