(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methyl-2-(trifluoromethyl)butanoate

C20H29F3O2 — CID 58003165

IUPAC(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC1(OC(=O)C(C)(CC)C(F)(F)F)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C20H29F3O2/c1-4-18(3,20(21,22)23)17(24)25-19(5-2)10-13-9-14(19)16-12-7-6-11(8-12)15(13)16/h11-16H,4-10H2,1-3H3
InChIKeyHPKCVDHMLJWHOU-UHFFFAOYSA-N
MW358.44 g/mol
LogP5.36
Rot. Bonds4

About (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methyl-2-(trifluoromethyl)butanoate

(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 58003165) has the molecular formula C20H29F3O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Name(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID58003165
Molecular FormulaC20H29F3O2
Molecular Weight358.44 g/mol
Exact Mass358.21
IUPAC Name(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC1(OC(=O)C(C)(CC)C(F)(F)F)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C20H29F3O2/c1-4-18(3,20(21,22)23)17(24)25-19(5-2)10-13-9-14(19)16-12-7-6-11(8-12)15(13)16/h11-16H,4-10H2,1-3H3
InChIKeyHPKCVDHMLJWHOU-UHFFFAOYSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methyl-2-(trifluoromethyl)butanoate (CID 58003165) is (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methyl-2-(trifluoromethyl)butanoate is CCC1(OC(=O)C(C)(CC)C(F)(F)F)CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is HPKCVDHMLJWHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3O2/c1-4-18(3,20(21,22)23)17(24)25-19(5-2)10-13-9-14(19)16-12-7-6-11(8-12)15(13)16/h11-16H,4-10H2,1-3H3.
What are the key properties of (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methyl-2-(trifluoromethyl)butanoate?
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 358.44 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 58003165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).