[1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentan-2-yl] 4-methyl-2-propan-2-ylidenepent-3-enoate

C16H17F11O3 — CID 89099368

IUPAC[1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentan-2-yl] 4-methyl-2-propan-2-ylidenepent-3-enoate
SMILESCC(C)=CC(C(=O)OC(C)(C(F)(F)F)C(F)(F)C(O)(C(F)(F)F)C(F)(F)F)=C(C)C
InChIInChI=1S/C16H17F11O3/c1-7(2)6-9(8(3)4)10(28)30-11(5,14(19,20)21)13(17,18)12(29,15(22,23)24)16(25,26)27/h6,29H,1-5H3
InChIKeyBMVJSQVPXFXSCP-UHFFFAOYSA-N
MW466.29 g/mol
LogP5.64
Rot. Bonds5

About [1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentan-2-yl] 4-methyl-2-propan-2-ylidenepent-3-enoate

[1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentan-2-yl] 4-methyl-2-propan-2-ylidenepent-3-enoate (PubChem CID 89099368) has the molecular formula C16H17F11O3 and a molecular weight of 466.29 g/mol. Its IUPAC name is [1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentan-2-yl] 4-methyl-2-propan-2-ylidenepent-3-enoate.

Molecular Properties

Compound Name[1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentan-2-yl] 4-methyl-2-propan-2-ylidenepent-3-enoate
PubChem CID89099368
Molecular FormulaC16H17F11O3
Molecular Weight466.29 g/mol
Exact Mass466.10
IUPAC Name[1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentan-2-yl] 4-methyl-2-propan-2-ylidenepent-3-enoate
SMILESCC(C)=CC(C(=O)OC(C)(C(F)(F)F)C(F)(F)C(O)(C(F)(F)F)C(F)(F)F)=C(C)C
InChIInChI=1S/C16H17F11O3/c1-7(2)6-9(8(3)4)10(28)30-11(5,14(19,20)21)13(17,18)12(29,15(22,23)24)16(25,26)27/h6,29H,1-5H3
InChIKeyBMVJSQVPXFXSCP-UHFFFAOYSA-N
XLogP5.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.29
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentan-2-yl] 4-methyl-2-propan-2-ylidenepent-3-enoate?
The IUPAC name of [1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentan-2-yl] 4-methyl-2-propan-2-ylidenepent-3-enoate (CID 89099368) is [1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentan-2-yl] 4-methyl-2-propan-2-ylidenepent-3-enoate.
What is the SMILES notation for [1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentan-2-yl] 4-methyl-2-propan-2-ylidenepent-3-enoate?
The canonical SMILES for [1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentan-2-yl] 4-methyl-2-propan-2-ylidenepent-3-enoate is CC(C)=CC(C(=O)OC(C)(C(F)(F)F)C(F)(F)C(O)(C(F)(F)F)C(F)(F)F)=C(C)C.
What is the InChIKey of [1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentan-2-yl] 4-methyl-2-propan-2-ylidenepent-3-enoate?
The InChIKey is BMVJSQVPXFXSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F11O3/c1-7(2)6-9(8(3)4)10(28)30-11(5,14(19,20)21)13(17,18)12(29,15(22,23)24)16(25,26)27/h6,29H,1-5H3.
What are the key properties of [1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentan-2-yl] 4-methyl-2-propan-2-ylidenepent-3-enoate?
[1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentan-2-yl] 4-methyl-2-propan-2-ylidenepent-3-enoate has a molecular weight of 466.29 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-2-methyl-4-(trifluoromethyl)pentan-2-yl] 4-methyl-2-propan-2-ylidenepent-3-enoate is sourced from PubChem (CID 89099368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).