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

C16H18F10O3 — CID 89099367

IUPAC[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-2-methylpentan-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)C(F)(F)F)=C(C)C
InChIInChI=1S/C16H18F10O3/c1-7(2)6-9(8(3)4)10(27)29-12(5,15(21,22)23)14(19,20)13(28,11(17)18)16(24,25)26/h6,11,28H,1-5H3
InChIKeyPYZNPNHQBQFYQU-UHFFFAOYSA-N
MW448.30 g/mol
LogP5.35
Rot. Bonds6

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

[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-2-methylpentan-2-yl] 4-methyl-2-propan-2-ylidenepent-3-enoate (PubChem CID 89099367) has the molecular formula C16H18F10O3 and a molecular weight of 448.30 g/mol. Its IUPAC name is [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-2-methylpentan-2-yl] 4-methyl-2-propan-2-ylidenepent-3-enoate.

Molecular Properties

Compound Name[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-2-methylpentan-2-yl] 4-methyl-2-propan-2-ylidenepent-3-enoate
PubChem CID89099367
Molecular FormulaC16H18F10O3
Molecular Weight448.30 g/mol
Exact Mass448.11
IUPAC Name[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-2-methylpentan-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)C(F)(F)F)=C(C)C
InChIInChI=1S/C16H18F10O3/c1-7(2)6-9(8(3)4)10(27)29-12(5,15(21,22)23)14(19,20)13(28,11(17)18)16(24,25)26/h6,11,28H,1-5H3
InChIKeyPYZNPNHQBQFYQU-UHFFFAOYSA-N
XLogP5.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.30
LogP ≤ 55.35
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 [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-2-methylpentan-2-yl] 4-methyl-2-propan-2-ylidenepent-3-enoate?
The IUPAC name of [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-2-methylpentan-2-yl] 4-methyl-2-propan-2-ylidenepent-3-enoate (CID 89099367) is [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-2-methylpentan-2-yl] 4-methyl-2-propan-2-ylidenepent-3-enoate.
What is the SMILES notation for [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-2-methylpentan-2-yl] 4-methyl-2-propan-2-ylidenepent-3-enoate?
The canonical SMILES for [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-2-methylpentan-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)C(F)(F)F)=C(C)C.
What is the InChIKey of [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-2-methylpentan-2-yl] 4-methyl-2-propan-2-ylidenepent-3-enoate?
The InChIKey is PYZNPNHQBQFYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F10O3/c1-7(2)6-9(8(3)4)10(27)29-12(5,15(21,22)23)14(19,20)13(28,11(17)18)16(24,25)26/h6,11,28H,1-5H3.
What are the key properties of [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-2-methylpentan-2-yl] 4-methyl-2-propan-2-ylidenepent-3-enoate?
[4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-2-methylpentan-2-yl] 4-methyl-2-propan-2-ylidenepent-3-enoate has a molecular weight of 448.30 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethyl)-1,1,1,3,3,5,5,5-octafluoro-4-hydroxy-2-methylpentan-2-yl] 4-methyl-2-propan-2-ylidenepent-3-enoate is sourced from PubChem (CID 89099367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).