[2,7-dioxo-8-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]-1,6-dioxaspiro[4.4]nonan-3-yl] 2,2-dimethylbutanoate

C19H27F3O7 — CID 58445724

IUPAC[2,7-dioxo-8-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]-1,6-dioxaspiro[4.4]nonan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2(CC(CCCOC(C)C(F)(F)F)C(=O)O2)OC1=O
InChIInChI=1S/C19H27F3O7/c1-5-17(3,4)16(25)27-13-10-18(29-15(13)24)9-12(14(23)28-18)7-6-8-26-11(2)19(20,21)22/h11-13H,5-10H2,1-4H3
InChIKeyHQWUONSKRWKPJA-UHFFFAOYSA-N
MW424.41 g/mol
LogP3.29
Rot. Bonds8

About [2,7-dioxo-8-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]-1,6-dioxaspiro[4.4]nonan-3-yl] 2,2-dimethylbutanoate

[2,7-dioxo-8-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]-1,6-dioxaspiro[4.4]nonan-3-yl] 2,2-dimethylbutanoate (PubChem CID 58445724) has the molecular formula C19H27F3O7 and a molecular weight of 424.41 g/mol. Its IUPAC name is [2,7-dioxo-8-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]-1,6-dioxaspiro[4.4]nonan-3-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2,7-dioxo-8-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]-1,6-dioxaspiro[4.4]nonan-3-yl] 2,2-dimethylbutanoate
PubChem CID58445724
Molecular FormulaC19H27F3O7
Molecular Weight424.41 g/mol
Exact Mass424.17
IUPAC Name[2,7-dioxo-8-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]-1,6-dioxaspiro[4.4]nonan-3-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2(CC(CCCOC(C)C(F)(F)F)C(=O)O2)OC1=O
InChIInChI=1S/C19H27F3O7/c1-5-17(3,4)16(25)27-13-10-18(29-15(13)24)9-12(14(23)28-18)7-6-8-26-11(2)19(20,21)22/h11-13H,5-10H2,1-4H3
InChIKeyHQWUONSKRWKPJA-UHFFFAOYSA-N
XLogP3.29
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,7-dioxo-8-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]-1,6-dioxaspiro[4.4]nonan-3-yl] 2,2-dimethylbutanoate?
The IUPAC name of [2,7-dioxo-8-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]-1,6-dioxaspiro[4.4]nonan-3-yl] 2,2-dimethylbutanoate (CID 58445724) is [2,7-dioxo-8-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]-1,6-dioxaspiro[4.4]nonan-3-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2,7-dioxo-8-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]-1,6-dioxaspiro[4.4]nonan-3-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [2,7-dioxo-8-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]-1,6-dioxaspiro[4.4]nonan-3-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC2(CC(CCCOC(C)C(F)(F)F)C(=O)O2)OC1=O.
What is the InChIKey of [2,7-dioxo-8-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]-1,6-dioxaspiro[4.4]nonan-3-yl] 2,2-dimethylbutanoate?
The InChIKey is HQWUONSKRWKPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3O7/c1-5-17(3,4)16(25)27-13-10-18(29-15(13)24)9-12(14(23)28-18)7-6-8-26-11(2)19(20,21)22/h11-13H,5-10H2,1-4H3.
What are the key properties of [2,7-dioxo-8-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]-1,6-dioxaspiro[4.4]nonan-3-yl] 2,2-dimethylbutanoate?
[2,7-dioxo-8-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]-1,6-dioxaspiro[4.4]nonan-3-yl] 2,2-dimethylbutanoate has a molecular weight of 424.41 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,7-dioxo-8-[3-(1,1,1-trifluoropropan-2-yloxy)propyl]-1,6-dioxaspiro[4.4]nonan-3-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58445724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).