[5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclodecyl] 2-methylprop-2-enoate

C21H32F6O4 — CID 129118859

IUPAC[5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclodecyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCCCC(C)(OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)CCC1
InChIInChI=1S/C21H32F6O4/c1-14(2)16(28)30-15-10-7-6-8-12-18(5,13-9-11-15)31-17(3,4)19(29,20(22,23)24)21(25,26)27/h15,29H,1,6-13H2,2-5H3
InChIKeyQJRFNVPKIWQLLE-UHFFFAOYSA-N
MW462.47 g/mol
LogP6.02
Rot. Bonds5

About [5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclodecyl] 2-methylprop-2-enoate

[5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclodecyl] 2-methylprop-2-enoate (PubChem CID 129118859) has the molecular formula C21H32F6O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is [5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclodecyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclodecyl] 2-methylprop-2-enoate
PubChem CID129118859
Molecular FormulaC21H32F6O4
Molecular Weight462.47 g/mol
Exact Mass462.22
IUPAC Name[5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclodecyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCCCC(C)(OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)CCC1
InChIInChI=1S/C21H32F6O4/c1-14(2)16(28)30-15-10-7-6-8-12-18(5,13-9-11-15)31-17(3,4)19(29,20(22,23)24)21(25,26)27/h15,29H,1,6-13H2,2-5H3
InChIKeyQJRFNVPKIWQLLE-UHFFFAOYSA-N
XLogP6.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclodecyl] 2-methylprop-2-enoate?
The IUPAC name of [5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclodecyl] 2-methylprop-2-enoate (CID 129118859) is [5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclodecyl] 2-methylprop-2-enoate.
What is the SMILES notation for [5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclodecyl] 2-methylprop-2-enoate?
The canonical SMILES for [5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclodecyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCCCCC(C)(OC(C)(C)C(O)(C(F)(F)F)C(F)(F)F)CCC1.
What is the InChIKey of [5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclodecyl] 2-methylprop-2-enoate?
The InChIKey is QJRFNVPKIWQLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F6O4/c1-14(2)16(28)30-15-10-7-6-8-12-18(5,13-9-11-15)31-17(3,4)19(29,20(22,23)24)21(25,26)27/h15,29H,1,6-13H2,2-5H3.
What are the key properties of [5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclodecyl] 2-methylprop-2-enoate?
[5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclodecyl] 2-methylprop-2-enoate has a molecular weight of 462.47 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-5-[4,4,4-trifluoro-3-hydroxy-2-methyl-3-(trifluoromethyl)butan-2-yl]oxycyclodecyl] 2-methylprop-2-enoate is sourced from PubChem (CID 129118859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).