cyclohexyl 3,4-bis[(2,2,2-trifluoroacetyl)oxy]butanoate

C14H16F6O6 — CID 139957460

IUPACcyclohexyl 3,4-bis[(2,2,2-trifluoroacetyl)oxy]butanoate
SMILESO=C(CC(COC(=O)C(F)(F)F)OC(=O)C(F)(F)F)OC1CCCCC1
InChIInChI=1S/C14H16F6O6/c15-13(16,17)11(22)24-7-9(26-12(23)14(18,19)20)6-10(21)25-8-4-2-1-3-5-8/h8-9H,1-7H2
InChIKeyDEZRWXXBPMYBEJ-UHFFFAOYSA-N
MW394.26 g/mol
LogP2.83
Rot. Bonds6

About cyclohexyl 3,4-bis[(2,2,2-trifluoroacetyl)oxy]butanoate

cyclohexyl 3,4-bis[(2,2,2-trifluoroacetyl)oxy]butanoate (PubChem CID 139957460) has the molecular formula C14H16F6O6 and a molecular weight of 394.26 g/mol. Its IUPAC name is cyclohexyl 3,4-bis[(2,2,2-trifluoroacetyl)oxy]butanoate.

Molecular Properties

Compound Namecyclohexyl 3,4-bis[(2,2,2-trifluoroacetyl)oxy]butanoate
PubChem CID139957460
Molecular FormulaC14H16F6O6
Molecular Weight394.26 g/mol
Exact Mass394.09
IUPAC Namecyclohexyl 3,4-bis[(2,2,2-trifluoroacetyl)oxy]butanoate
SMILESO=C(CC(COC(=O)C(F)(F)F)OC(=O)C(F)(F)F)OC1CCCCC1
InChIInChI=1S/C14H16F6O6/c15-13(16,17)11(22)24-7-9(26-12(23)14(18,19)20)6-10(21)25-8-4-2-1-3-5-8/h8-9H,1-7H2
InChIKeyDEZRWXXBPMYBEJ-UHFFFAOYSA-N
XLogP2.83
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tetracyclohexyl butane-1,2,3,4-tetracarboxylate
CID 91735158
2-(2,2,2-trifluoroacetyl)oxybutyl 2,2,2-trifluoroacetate
CID 14535336
cyclohexyl 4-chloro-3-(2-chloroacetyl)oxybutanoate
CID 139957471
dicyclohexyl 2-aminobutanedioate chloride
CID 53312802
cyclohexyl (3S)-3,4-diamino-4-oxobutanoate
CID 101247028
1-O-cyclohexyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 2-hydroxybutanedioate
CID 139675890
cyclohexyl 3-chlorobutanoate
CID 19736706
cyclopentyl 4-hydroxy-3-(hydroxymethyl)butanoate
CID 156726795
cyclohexyl 3-cyclohexylbutanoate
CID 129263985
cyclohexyl 2-aminoacetate;hydrochloride
CID 14180607
(4-cyclohexylcyclohexyl) 2,2,2-trifluoroacetate
CID 91692563
cyclohexyl 3,3-dicyano-6,6,6-trifluorohexanoate
CID 58586410

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3,4-bis[(2,2,2-trifluoroacetyl)oxy]butanoate?
The IUPAC name of cyclohexyl 3,4-bis[(2,2,2-trifluoroacetyl)oxy]butanoate (CID 139957460) is cyclohexyl 3,4-bis[(2,2,2-trifluoroacetyl)oxy]butanoate.
What is the SMILES notation for cyclohexyl 3,4-bis[(2,2,2-trifluoroacetyl)oxy]butanoate?
The canonical SMILES for cyclohexyl 3,4-bis[(2,2,2-trifluoroacetyl)oxy]butanoate is O=C(CC(COC(=O)C(F)(F)F)OC(=O)C(F)(F)F)OC1CCCCC1.
What is the InChIKey of cyclohexyl 3,4-bis[(2,2,2-trifluoroacetyl)oxy]butanoate?
The InChIKey is DEZRWXXBPMYBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F6O6/c15-13(16,17)11(22)24-7-9(26-12(23)14(18,19)20)6-10(21)25-8-4-2-1-3-5-8/h8-9H,1-7H2.
What are the key properties of cyclohexyl 3,4-bis[(2,2,2-trifluoroacetyl)oxy]butanoate?
cyclohexyl 3,4-bis[(2,2,2-trifluoroacetyl)oxy]butanoate has a molecular weight of 394.26 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3,4-bis[(2,2,2-trifluoroacetyl)oxy]butanoate is sourced from PubChem (CID 139957460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).