[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C19H24F6O3 — CID 58861680

IUPAC[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC(CC(O)(C(F)(F)F)C(F)(F)F)OC(=O)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C19H24F6O3/c1-8(7-17(27,18(20,21)22)19(23,24)25)28-16(26)13-6-11-5-12(13)15-10-3-2-9(4-10)14(11)15/h8-15,27H,2-7H2,1H3
InChIKeyHMIVMWQTKFYGTP-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.48
Rot. Bonds4

About [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 58861680) has the molecular formula C19H24F6O3 and a molecular weight of 414.39 g/mol. Its IUPAC name is [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID58861680
Molecular FormulaC19H24F6O3
Molecular Weight414.39 g/mol
Exact Mass414.16
IUPAC Name[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC(CC(O)(C(F)(F)F)C(F)(F)F)OC(=O)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C19H24F6O3/c1-8(7-17(27,18(20,21)22)19(23,24)25)28-16(26)13-6-11-5-12(13)15-10-3-2-9(4-10)14(11)15/h8-15,27H,2-7H2,1H3
InChIKeyHMIVMWQTKFYGTP-UHFFFAOYSA-N
XLogP4.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.48
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 [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 58861680) is [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC(CC(O)(C(F)(F)F)C(F)(F)F)OC(=O)C1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is HMIVMWQTKFYGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F6O3/c1-8(7-17(27,18(20,21)22)19(23,24)25)28-16(26)13-6-11-5-12(13)15-10-3-2-9(4-10)14(11)15/h8-15,27H,2-7H2,1H3.
What are the key properties of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 414.39 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 58861680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).