tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;3-methylbutyl 2-methyl-2-(trifluoromethyl)butanoate;pentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;pentyl 2-methyl-2-(trifluoromethyl)butanoate

C43H74F12O8 — CID 91281907

IUPACtert-butyl 2-methyl-2-(trifluoromethyl)butanoate;3-methylbutyl 2-methyl-2-(trifluoromethyl)butanoate;pentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;pentyl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(C)(C)C)C(F)(F)F.CCC(C)(C(=O)OCCC(C)C)C(F)(F)F.CCC(CC)OC(=O)C(C)(CC)C(F)(F)F.CCCCCOC(=O)C(C)(CC)C(F)(F)F
InChIInChI=1S/3C11H19F3O2.C10H17F3O2/c1-5-10(4,11(12,13)14)9(15)16-7-6-8(2)3;1-5-8(6-2)16-9(15)10(4,7-3)11(12,13)14;1-4-6-7-8-16-9(15)10(3,5-2)11(12,13)14;1-6-9(5,10(11,12)13)7(14)15-8(2,3)4/h2*8H,5-7H2,1-4H3;4-8H2,1-3H3;6H2,1-5H3
InChIKeyTXPYVXZLGCTRTN-UHFFFAOYSA-N
MW947.03 g/mol
LogP14.26
Rot. Bonds18

About tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;3-methylbutyl 2-methyl-2-(trifluoromethyl)butanoate;pentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;pentyl 2-methyl-2-(trifluoromethyl)butanoate

tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;3-methylbutyl 2-methyl-2-(trifluoromethyl)butanoate;pentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;pentyl 2-methyl-2-(trifluoromethyl)butanoate (PubChem CID 91281907) has the molecular formula C43H74F12O8 and a molecular weight of 947.03 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;3-methylbutyl 2-methyl-2-(trifluoromethyl)butanoate;pentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;pentyl 2-methyl-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-(trifluoromethyl)butanoate;3-methylbutyl 2-methyl-2-(trifluoromethyl)butanoate;pentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;pentyl 2-methyl-2-(trifluoromethyl)butanoate
PubChem CID91281907
Molecular FormulaC43H74F12O8
Molecular Weight947.03 g/mol
Exact Mass946.52
IUPAC Nametert-butyl 2-methyl-2-(trifluoromethyl)butanoate;3-methylbutyl 2-methyl-2-(trifluoromethyl)butanoate;pentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;pentyl 2-methyl-2-(trifluoromethyl)butanoate
SMILESCCC(C)(C(=O)OC(C)(C)C)C(F)(F)F.CCC(C)(C(=O)OCCC(C)C)C(F)(F)F.CCC(CC)OC(=O)C(C)(CC)C(F)(F)F.CCCCCOC(=O)C(C)(CC)C(F)(F)F
InChIInChI=1S/3C11H19F3O2.C10H17F3O2/c1-5-10(4,11(12,13)14)9(15)16-7-6-8(2)3;1-5-8(6-2)16-9(15)10(4,7-3)11(12,13)14;1-4-6-7-8-16-9(15)10(3,5-2)11(12,13)14;1-6-9(5,10(11,12)13)7(14)15-8(2,3)4/h2*8H,5-7H2,1-4H3;4-8H2,1-3H3;6H2,1-5H3
InChIKeyTXPYVXZLGCTRTN-UHFFFAOYSA-N
XLogP14.26
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.03
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;3-methylbutyl 2-methyl-2-(trifluoromethyl)butanoate;pentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;pentyl 2-methyl-2-(trifluoromethyl)butanoate with MolForge

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Related Compounds

pentyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59126240
1-O-(3-methylbutyl) 3-O-nonyl 2,2-dimethylpropanedioate
CID 91691712
1-O-hexadecyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate
CID 91709081
1-O-(3-methylbutyl) 3-O-tridecyl 2,2-diethylpropanedioate
CID 91705368
1-O-(3-methylbutyl) 3-O-octadecyl 2,2-diethylpropanedioate
CID 91709082
1-O-(3-methylbutyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91705470
1-O-butyl 3-O-(3-methylbutyl) 2,2-dimethylpropanedioate
CID 91699198
tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;2,2,4-trimethylhexane
CID 169428052
1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695964
1-O-heptadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695965
1-O-hexyl 3-O-(3-methylbutyl) propanedioate
CID 91703569
1-fluoroethyl 2-methyl-2-(trifluoromethyl)butanoate
CID 88981405

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;3-methylbutyl 2-methyl-2-(trifluoromethyl)butanoate;pentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;pentyl 2-methyl-2-(trifluoromethyl)butanoate?
The IUPAC name of tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;3-methylbutyl 2-methyl-2-(trifluoromethyl)butanoate;pentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;pentyl 2-methyl-2-(trifluoromethyl)butanoate (CID 91281907) is tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;3-methylbutyl 2-methyl-2-(trifluoromethyl)butanoate;pentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;pentyl 2-methyl-2-(trifluoromethyl)butanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;3-methylbutyl 2-methyl-2-(trifluoromethyl)butanoate;pentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;pentyl 2-methyl-2-(trifluoromethyl)butanoate?
The canonical SMILES for tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;3-methylbutyl 2-methyl-2-(trifluoromethyl)butanoate;pentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;pentyl 2-methyl-2-(trifluoromethyl)butanoate is CCC(C)(C(=O)OC(C)(C)C)C(F)(F)F.CCC(C)(C(=O)OCCC(C)C)C(F)(F)F.CCC(CC)OC(=O)C(C)(CC)C(F)(F)F.CCCCCOC(=O)C(C)(CC)C(F)(F)F.
What is the InChIKey of tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;3-methylbutyl 2-methyl-2-(trifluoromethyl)butanoate;pentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;pentyl 2-methyl-2-(trifluoromethyl)butanoate?
The InChIKey is TXPYVXZLGCTRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H19F3O2.C10H17F3O2/c1-5-10(4,11(12,13)14)9(15)16-7-6-8(2)3;1-5-8(6-2)16-9(15)10(4,7-3)11(12,13)14;1-4-6-7-8-16-9(15)10(3,5-2)11(12,13)14;1-6-9(5,10(11,12)13)7(14)15-8(2,3)4/h2*8H,5-7H2,1-4H3;4-8H2,1-3H3;6H2,1-5H3.
What are the key properties of tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;3-methylbutyl 2-methyl-2-(trifluoromethyl)butanoate;pentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;pentyl 2-methyl-2-(trifluoromethyl)butanoate?
tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;3-methylbutyl 2-methyl-2-(trifluoromethyl)butanoate;pentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;pentyl 2-methyl-2-(trifluoromethyl)butanoate has a molecular weight of 947.03 g/mol, XLogP of 14.26, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-(trifluoromethyl)butanoate;3-methylbutyl 2-methyl-2-(trifluoromethyl)butanoate;pentan-3-yl 2-methyl-2-(trifluoromethyl)butanoate;pentyl 2-methyl-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 91281907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).