[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] (Z)-2,7-dimethyloct-4-enoate

C18H26F6O3 — CID 89107808

IUPAC[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] (Z)-2,7-dimethyloct-4-enoate
SMILESCC(C)C/C=C\CC(C)C(=O)OC1(C(O)(C(F)(F)F)C(F)(F)F)CCCC1
InChIInChI=1S/C18H26F6O3/c1-12(2)8-4-5-9-13(3)14(25)27-15(10-6-7-11-15)16(26,17(19,20)21)18(22,23)24/h4-5,12-13,26H,6-11H2,1-3H3/b5-4-
InChIKeyQSNAWHDXCZPWGO-PLNGDYQASA-N
MW404.39 g/mol
LogP5.33
Rot. Bonds7

About [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] (Z)-2,7-dimethyloct-4-enoate

[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] (Z)-2,7-dimethyloct-4-enoate (PubChem CID 89107808) has the molecular formula C18H26F6O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] (Z)-2,7-dimethyloct-4-enoate.

Molecular Properties

Compound Name[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] (Z)-2,7-dimethyloct-4-enoate
PubChem CID89107808
Molecular FormulaC18H26F6O3
Molecular Weight404.39 g/mol
Exact Mass404.18
IUPAC Name[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] (Z)-2,7-dimethyloct-4-enoate
SMILESCC(C)C/C=C\CC(C)C(=O)OC1(C(O)(C(F)(F)F)C(F)(F)F)CCCC1
InChIInChI=1S/C18H26F6O3/c1-12(2)8-4-5-9-13(3)14(25)27-15(10-6-7-11-15)16(26,17(19,20)21)18(22,23)24/h4-5,12-13,26H,6-11H2,1-3H3/b5-4-
InChIKeyQSNAWHDXCZPWGO-PLNGDYQASA-N
XLogP5.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.39
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] (Z)-2,7-dimethyloct-4-enoate?
The IUPAC name of [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] (Z)-2,7-dimethyloct-4-enoate (CID 89107808) is [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] (Z)-2,7-dimethyloct-4-enoate.
What is the SMILES notation for [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] (Z)-2,7-dimethyloct-4-enoate?
The canonical SMILES for [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] (Z)-2,7-dimethyloct-4-enoate is CC(C)C/C=C\CC(C)C(=O)OC1(C(O)(C(F)(F)F)C(F)(F)F)CCCC1.
What is the InChIKey of [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] (Z)-2,7-dimethyloct-4-enoate?
The InChIKey is QSNAWHDXCZPWGO-PLNGDYQASA-N. The full InChI is InChI=1S/C18H26F6O3/c1-12(2)8-4-5-9-13(3)14(25)27-15(10-6-7-11-15)16(26,17(19,20)21)18(22,23)24/h4-5,12-13,26H,6-11H2,1-3H3/b5-4-.
What are the key properties of [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] (Z)-2,7-dimethyloct-4-enoate?
[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] (Z)-2,7-dimethyloct-4-enoate has a molecular weight of 404.39 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] (Z)-2,7-dimethyloct-4-enoate is sourced from PubChem (CID 89107808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).