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

C19H27F3O3 — CID 58640840

IUPAC(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC(CC(C)(O)C(F)(F)F)OC(=O)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C19H27F3O3/c1-9(8-18(2,24)19(20,21)22)25-17(23)14-7-12-6-13(14)16-11-4-3-10(5-11)15(12)16/h9-16,24H,3-8H2,1-2H3
InChIKeyIBOKZPAKVXWDKB-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.94
Rot. Bonds4

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

(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 58640840) has the molecular formula C19H27F3O3 and a molecular weight of 360.42 g/mol. Its IUPAC name is (5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID58640840
Molecular FormulaC19H27F3O3
Molecular Weight360.42 g/mol
Exact Mass360.19
IUPAC Name(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC(CC(C)(O)C(F)(F)F)OC(=O)C1CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C19H27F3O3/c1-9(8-18(2,24)19(20,21)22)25-17(23)14-7-12-6-13(14)16-11-4-3-10(5-11)15(12)16/h9-16,24H,3-8H2,1-2H3
InChIKeyIBOKZPAKVXWDKB-UHFFFAOYSA-N
XLogP3.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.94
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-methylpentan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of (5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 58640840) is (5,5,5-trifluoro-4-hydroxy-4-methylpentan-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-methylpentan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for (5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC(CC(C)(O)C(F)(F)F)OC(=O)C1CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of (5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is IBOKZPAKVXWDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3O3/c1-9(8-18(2,24)19(20,21)22)25-17(23)14-7-12-6-13(14)16-11-4-3-10(5-11)15(12)16/h9-16,24H,3-8H2,1-2H3.
What are the key properties of (5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 360.42 g/mol, XLogP of 3.94, 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-methylpentan-2-yl) tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 58640840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).