butyl 2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]butanoate

C15H24F6O4 — CID 90379756

IUPACbutyl 2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]butanoate
SMILESCCCCOC(=O)C(C)(CC)COCCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H24F6O4/c1-4-6-8-25-11(22)12(3,5-2)10-24-9-7-13(23,14(16,17)18)15(19,20)21/h23H,4-10H2,1-3H3
InChIKeyFZBMHJLQHFBAHI-UHFFFAOYSA-N
MW382.34 g/mol
LogP4.01
Rot. Bonds10

About butyl 2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]butanoate

butyl 2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]butanoate (PubChem CID 90379756) has the molecular formula C15H24F6O4 and a molecular weight of 382.34 g/mol. Its IUPAC name is butyl 2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]butanoate.

Molecular Properties

Compound Namebutyl 2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]butanoate
PubChem CID90379756
Molecular FormulaC15H24F6O4
Molecular Weight382.34 g/mol
Exact Mass382.16
IUPAC Namebutyl 2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]butanoate
SMILESCCCCOC(=O)C(C)(CC)COCCC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H24F6O4/c1-4-6-8-25-11(22)12(3,5-2)10-24-9-7-13(23,14(16,17)18)15(19,20)21/h23H,4-10H2,1-3H3
InChIKeyFZBMHJLQHFBAHI-UHFFFAOYSA-N
XLogP4.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-2-[(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)methyl]butanoate
CID 130433106
butyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 11117391
pentyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59126240
heptadecyl 2-ethyl-2-methyldodecanoate
CID 175595439
butyl 2-amino-3,3,3-trifluoro-2-methylpropanoate
CID 79798085
triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
CID 58163422
pentadecabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 176637682
octadecyl 2-(hydroxymethyl)-2-methylbutanoate
CID 58709243
1-O-butyl 3-O-ethyl 2-hydroxy-2-(trifluoromethyl)propanedioate
CID 156762113
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 157284410
decyl 2-methyl-2-pentyltetradecanoate
CID 175595411
butyl 2-ethyl-2,3,3-trimethylpentanoate
CID 166864152

Frequently Asked Questions

What is the IUPAC name of butyl 2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]butanoate?
The IUPAC name of butyl 2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]butanoate (CID 90379756) is butyl 2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]butanoate.
What is the SMILES notation for butyl 2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]butanoate?
The canonical SMILES for butyl 2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]butanoate is CCCCOC(=O)C(C)(CC)COCCC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of butyl 2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]butanoate?
The InChIKey is FZBMHJLQHFBAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F6O4/c1-4-6-8-25-11(22)12(3,5-2)10-24-9-7-13(23,14(16,17)18)15(19,20)21/h23H,4-10H2,1-3H3.
What are the key properties of butyl 2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]butanoate?
butyl 2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]butanoate has a molecular weight of 382.34 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]butanoate is sourced from PubChem (CID 90379756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).