tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(1-ethylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;2-methylbutan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate

C65H106F12O10 — CID 160673653

IUPACtert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(1-ethylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;2-methylbutan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(C)(C)C)C(F)(F)F.CCC(C)(C(=O)OC1(C)CCCC1)C(F)(F)F.CCC(C)(C)OC(=O)C(C)(CC)C(F)(F)F.CCC(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC1(OC(=O)C(C)(CC)C(F)(F)F)CCCC1
InChIInChI=1S/C19H30O2.C13H21F3O2.C12H19F3O2.C11H19F3O2.C10H17F3O2/c1-4-11(3)18(20)21-19(5-2)10-14-9-15(19)17-13-7-6-12(8-13)16(14)17;1-4-11(3,13(14,15)16)10(17)18-12(5-2)8-6-7-9-12;1-4-11(3,12(13,14)15)9(16)17-10(2)7-5-6-8-10;1-6-9(3,4)16-8(15)10(5,7-2)11(12,13)14;1-6-9(5,10(11,12)13)7(14)15-8(2,3)4/h11-17H,4-10H2,1-3H3;4-9H2,1-3H3;4-8H2,1-3H3;6-7H2,1-5H3;6H2,1-5H3
InChIKeyRNGGTHUWKWLXIH-UHFFFAOYSA-N
MW1275.53 g/mol
LogP19.50
Rot. Bonds17

About tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(1-ethylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;2-methylbutan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate

tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(1-ethylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;2-methylbutan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 160673653) has the molecular formula C65H106F12O10 and a molecular weight of 1275.53 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(1-ethylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;2-methylbutan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(1-ethylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;2-methylbutan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID160673653
Molecular FormulaC65H106F12O10
Molecular Weight1275.53 g/mol
Exact Mass1274.76
IUPAC Nametert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(1-ethylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;2-methylbutan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(C)(C)C)C(F)(F)F.CCC(C)(C(=O)OC1(C)CCCC1)C(F)(F)F.CCC(C)(C)OC(=O)C(C)(CC)C(F)(F)F.CCC(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC1(OC(=O)C(C)(CC)C(F)(F)F)CCCC1
InChIInChI=1S/C19H30O2.C13H21F3O2.C12H19F3O2.C11H19F3O2.C10H17F3O2/c1-4-11(3)18(20)21-19(5-2)10-14-9-15(19)17-13-7-6-12(8-13)16(14)17;1-4-11(3,13(14,15)16)10(17)18-12(5-2)8-6-7-9-12;1-4-11(3,12(13,14)15)9(16)17-10(2)7-5-6-8-10;1-6-9(3,4)16-8(15)10(5,7-2)11(12,13)14;1-6-9(5,10(11,12)13)7(14)15-8(2,3)4/h11-17H,4-10H2,1-3H3;4-9H2,1-3H3;4-8H2,1-3H3;6-7H2,1-5H3;6H2,1-5H3
InChIKeyRNGGTHUWKWLXIH-UHFFFAOYSA-N
XLogP19.50
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001275.53
LogP ≤ 519.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(1-ethylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;2-methylbutan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(1-ethylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;2-methylbutan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(1-ethylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;2-methylbutan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate (CID 160673653) is tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(1-ethylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;2-methylbutan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(1-ethylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;2-methylbutan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(1-ethylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;2-methylbutan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC(C)(C)C)C(F)(F)F.CCC(C)(C(=O)OC1(C)CCCC1)C(F)(F)F.CCC(C)(C)OC(=O)C(C)(CC)C(F)(F)F.CCC(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC1(OC(=O)C(C)(CC)C(F)(F)F)CCCC1.
What is the InChIKey of tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(1-ethylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;2-methylbutan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is RNGGTHUWKWLXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2.C13H21F3O2.C12H19F3O2.C11H19F3O2.C10H17F3O2/c1-4-11(3)18(20)21-19(5-2)10-14-9-15(19)17-13-7-6-12(8-13)16(14)17;1-4-11(3,13(14,15)16)10(17)18-12(5-2)8-6-7-9-12;1-4-11(3,12(13,14)15)9(16)17-10(2)7-5-6-8-10;1-6-9(3,4)16-8(15)10(5,7-2)11(12,13)14;1-6-9(5,10(11,12)13)7(14)15-8(2,3)4/h11-17H,4-10H2,1-3H3;4-9H2,1-3H3;4-8H2,1-3H3;6-7H2,1-5H3;6H2,1-5H3.
What are the key properties of tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(1-ethylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;2-methylbutan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate?
tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(1-ethylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;2-methylbutan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 1275.53 g/mol, XLogP of 19.50, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;(1-ethylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;2-methylbutan-2-yl 2-methyl-2-(trifluoromethyl)butanoate;(1-methylcyclopentyl) 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 160673653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).