[4,4,4-trifluoro-2-methyl-3-[3-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yl]oxy-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate

C27H42F6O3 — CID 59524600

IUPAC[4,4,4-trifluoro-2-methyl-3-[3-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yl]oxy-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C(OC(CC1CC2CC1C1CCCC21)C(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H42F6O3/c1-8-23(4,5)22(34)36-24(6,7)25(26(28,29)30,27(31,32)33)35-21(15(2)3)14-17-12-16-13-20(17)19-11-9-10-18(16)19/h15-21H,8-14H2,1-7H3
InChIKeyCMVNQKRFOAROEN-UHFFFAOYSA-N
MW528.62 g/mol
LogP8.11
Rot. Bonds9

About [4,4,4-trifluoro-2-methyl-3-[3-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yl]oxy-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate

[4,4,4-trifluoro-2-methyl-3-[3-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yl]oxy-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate (PubChem CID 59524600) has the molecular formula C27H42F6O3 and a molecular weight of 528.62 g/mol. Its IUPAC name is [4,4,4-trifluoro-2-methyl-3-[3-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yl]oxy-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4,4,4-trifluoro-2-methyl-3-[3-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yl]oxy-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
PubChem CID59524600
Molecular FormulaC27H42F6O3
Molecular Weight528.62 g/mol
Exact Mass528.30
IUPAC Name[4,4,4-trifluoro-2-methyl-3-[3-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yl]oxy-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C(OC(CC1CC2CC1C1CCCC21)C(C)C)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C27H42F6O3/c1-8-23(4,5)22(34)36-24(6,7)25(26(28,29)30,27(31,32)33)35-21(15(2)3)14-17-12-16-13-20(17)19-11-9-10-18(16)19/h15-21H,8-14H2,1-7H3
InChIKeyCMVNQKRFOAROEN-UHFFFAOYSA-N
XLogP8.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.62
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4,4,4-trifluoro-2-methyl-3-[3-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yl]oxy-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-2-methyl-3-[3-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yl]oxy-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [4,4,4-trifluoro-2-methyl-3-[3-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yl]oxy-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate (CID 59524600) is [4,4,4-trifluoro-2-methyl-3-[3-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yl]oxy-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4,4,4-trifluoro-2-methyl-3-[3-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yl]oxy-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [4,4,4-trifluoro-2-methyl-3-[3-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yl]oxy-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C(OC(CC1CC2CC1C1CCCC21)C(C)C)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [4,4,4-trifluoro-2-methyl-3-[3-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yl]oxy-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is CMVNQKRFOAROEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42F6O3/c1-8-23(4,5)22(34)36-24(6,7)25(26(28,29)30,27(31,32)33)35-21(15(2)3)14-17-12-16-13-20(17)19-11-9-10-18(16)19/h15-21H,8-14H2,1-7H3.
What are the key properties of [4,4,4-trifluoro-2-methyl-3-[3-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yl]oxy-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate?
[4,4,4-trifluoro-2-methyl-3-[3-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yl]oxy-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 528.62 g/mol, XLogP of 8.11, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4-trifluoro-2-methyl-3-[3-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)butan-2-yl]oxy-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 59524600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).