[2-methyl-4-[2-methyl-4-(2-methylbutan-2-yloxycarbonyloxy)pentan-2-yl]oxypentan-2-yl] 2,2,2-trifluoroacetate

C20H35F3O6 — CID 139436782

IUPAC[2-methyl-4-[2-methyl-4-(2-methylbutan-2-yloxycarbonyloxy)pentan-2-yl]oxypentan-2-yl] 2,2,2-trifluoroacetate
SMILESCCC(C)(C)OC(=O)OC(C)CC(C)(C)OC(C)CC(C)(C)OC(=O)C(F)(F)F
InChIInChI=1S/C20H35F3O6/c1-10-17(4,5)29-16(25)26-13(2)11-18(6,7)27-14(3)12-19(8,9)28-15(24)20(21,22)23/h13-14H,10-12H2,1-9H3
InChIKeyWUVKPSCHOYUCRH-UHFFFAOYSA-N
MW428.49 g/mol
LogP5.56
Rot. Bonds10

About [2-methyl-4-[2-methyl-4-(2-methylbutan-2-yloxycarbonyloxy)pentan-2-yl]oxypentan-2-yl] 2,2,2-trifluoroacetate

[2-methyl-4-[2-methyl-4-(2-methylbutan-2-yloxycarbonyloxy)pentan-2-yl]oxypentan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 139436782) has the molecular formula C20H35F3O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is [2-methyl-4-[2-methyl-4-(2-methylbutan-2-yloxycarbonyloxy)pentan-2-yl]oxypentan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-methyl-4-[2-methyl-4-(2-methylbutan-2-yloxycarbonyloxy)pentan-2-yl]oxypentan-2-yl] 2,2,2-trifluoroacetate
PubChem CID139436782
Molecular FormulaC20H35F3O6
Molecular Weight428.49 g/mol
Exact Mass428.24
IUPAC Name[2-methyl-4-[2-methyl-4-(2-methylbutan-2-yloxycarbonyloxy)pentan-2-yl]oxypentan-2-yl] 2,2,2-trifluoroacetate
SMILESCCC(C)(C)OC(=O)OC(C)CC(C)(C)OC(C)CC(C)(C)OC(=O)C(F)(F)F
InChIInChI=1S/C20H35F3O6/c1-10-17(4,5)29-16(25)26-13(2)11-18(6,7)27-14(3)12-19(8,9)28-15(24)20(21,22)23/h13-14H,10-12H2,1-9H3
InChIKeyWUVKPSCHOYUCRH-UHFFFAOYSA-N
XLogP5.56
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-acetyloxy-2-methylpentan-2-yl) 2,2-dimethylpropanoate
CID 10657947
[(2S,3S)-2-amino-3-methylpentan-3-yl] 2,2,2-trifluoroacetate
CID 87235153
butan-2-yl 2-butan-2-yloxycarbonyloxy-2-methylpropanoate
CID 166505189
bis(2,4-dimethylpentan-2-yl) carbonate
CID 87132187
methoxycarbonyl 2-methylbutan-2-yl carbonate
CID 170252146
(1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate
CID 149076499
[4-(2-amino-3-methylbutanoyl)oxy-4-methylpentan-2-yl] 2-amino-3-methylbutanoate
CID 170203157
bis(2-methylbutan-2-yl) 2-aminopropanedioate
CID 141226339
2-methyl-4-(2-methylbutan-2-yloxy)-2-(propylamino)pentanoic acid
CID 64708806
1-[[2-(3-hydroxy-3-methylbutoxy)-3-methylpentan-2-yl]amino]ethyl [2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxypentan-2-yl] carbonate
CID 146499397
2-methyloctan-2-yl 2,2,2-trifluoroacetate
CID 131843846
1-(2-methylbutan-2-yloxycarbonyloxy)ethyl 2-methylprop-2-eneperoxoate
CID 87518463

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[2-methyl-4-(2-methylbutan-2-yloxycarbonyloxy)pentan-2-yl]oxypentan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-methyl-4-[2-methyl-4-(2-methylbutan-2-yloxycarbonyloxy)pentan-2-yl]oxypentan-2-yl] 2,2,2-trifluoroacetate (CID 139436782) is [2-methyl-4-[2-methyl-4-(2-methylbutan-2-yloxycarbonyloxy)pentan-2-yl]oxypentan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-methyl-4-[2-methyl-4-(2-methylbutan-2-yloxycarbonyloxy)pentan-2-yl]oxypentan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-methyl-4-[2-methyl-4-(2-methylbutan-2-yloxycarbonyloxy)pentan-2-yl]oxypentan-2-yl] 2,2,2-trifluoroacetate is CCC(C)(C)OC(=O)OC(C)CC(C)(C)OC(C)CC(C)(C)OC(=O)C(F)(F)F.
What is the InChIKey of [2-methyl-4-[2-methyl-4-(2-methylbutan-2-yloxycarbonyloxy)pentan-2-yl]oxypentan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is WUVKPSCHOYUCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35F3O6/c1-10-17(4,5)29-16(25)26-13(2)11-18(6,7)27-14(3)12-19(8,9)28-15(24)20(21,22)23/h13-14H,10-12H2,1-9H3.
What are the key properties of [2-methyl-4-[2-methyl-4-(2-methylbutan-2-yloxycarbonyloxy)pentan-2-yl]oxypentan-2-yl] 2,2,2-trifluoroacetate?
[2-methyl-4-[2-methyl-4-(2-methylbutan-2-yloxycarbonyloxy)pentan-2-yl]oxypentan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 428.49 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[2-methyl-4-(2-methylbutan-2-yloxycarbonyloxy)pentan-2-yl]oxypentan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 139436782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).