[1-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]cyclopentyl] 2,2-dimethylbutanoate

C18H26F6O4 — CID 58004958

IUPAC[1-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]cyclopentyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(CCCC(=O)OC(C(F)(F)F)C(F)(F)F)CCCC1
InChIInChI=1S/C18H26F6O4/c1-4-15(2,3)14(26)28-16(9-5-6-10-16)11-7-8-12(25)27-13(17(19,20)21)18(22,23)24/h13H,4-11H2,1-3H3
InChIKeyGHYYTNZFXOFIPH-UHFFFAOYSA-N
MW420.39 g/mol
LogP5.49
Rot. Bonds8

About [1-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]cyclopentyl] 2,2-dimethylbutanoate

[1-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]cyclopentyl] 2,2-dimethylbutanoate (PubChem CID 58004958) has the molecular formula C18H26F6O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is [1-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]cyclopentyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[1-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]cyclopentyl] 2,2-dimethylbutanoate
PubChem CID58004958
Molecular FormulaC18H26F6O4
Molecular Weight420.39 g/mol
Exact Mass420.17
IUPAC Name[1-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]cyclopentyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(CCCC(=O)OC(C(F)(F)F)C(F)(F)F)CCCC1
InChIInChI=1S/C18H26F6O4/c1-4-15(2,3)14(26)28-16(9-5-6-10-16)11-7-8-12(25)27-13(17(19,20)21)18(22,23)24/h13H,4-11H2,1-3H3
InChIKeyGHYYTNZFXOFIPH-UHFFFAOYSA-N
XLogP5.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.39
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]cyclopentyl] 2,2-dimethylbutanoate?
The IUPAC name of [1-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]cyclopentyl] 2,2-dimethylbutanoate (CID 58004958) is [1-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]cyclopentyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [1-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]cyclopentyl] 2,2-dimethylbutanoate?
The canonical SMILES for [1-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]cyclopentyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(CCCC(=O)OC(C(F)(F)F)C(F)(F)F)CCCC1.
What is the InChIKey of [1-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]cyclopentyl] 2,2-dimethylbutanoate?
The InChIKey is GHYYTNZFXOFIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F6O4/c1-4-15(2,3)14(26)28-16(9-5-6-10-16)11-7-8-12(25)27-13(17(19,20)21)18(22,23)24/h13H,4-11H2,1-3H3.
What are the key properties of [1-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]cyclopentyl] 2,2-dimethylbutanoate?
[1-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]cyclopentyl] 2,2-dimethylbutanoate has a molecular weight of 420.39 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]cyclopentyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58004958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).