methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-6,6,6-trifluorohexanoate

C15H23F3O4 — CID 58329754

IUPACmethyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-6,6,6-trifluorohexanoate
SMILESCOC(=O)C(CCCC(F)(F)F)C1CCC2(CC1)OCCO2
InChIInChI=1S/C15H23F3O4/c1-20-13(19)12(3-2-6-15(16,17)18)11-4-7-14(8-5-11)21-9-10-22-14/h11-12H,2-10H2,1H3
InChIKeyLQQAYDVGCPXXAM-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.44
Rot. Bonds5

About methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-6,6,6-trifluorohexanoate

methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-6,6,6-trifluorohexanoate (PubChem CID 58329754) has the molecular formula C15H23F3O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-6,6,6-trifluorohexanoate.

Molecular Properties

Compound Namemethyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-6,6,6-trifluorohexanoate
PubChem CID58329754
Molecular FormulaC15H23F3O4
Molecular Weight324.34 g/mol
Exact Mass324.15
IUPAC Namemethyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-6,6,6-trifluorohexanoate
SMILESCOC(=O)C(CCCC(F)(F)F)C1CCC2(CC1)OCCO2
InChIInChI=1S/C15H23F3O4/c1-20-13(19)12(3-2-6-15(16,17)18)11-4-7-14(8-5-11)21-9-10-22-14/h11-12H,2-10H2,1H3
InChIKeyLQQAYDVGCPXXAM-UHFFFAOYSA-N
XLogP3.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-6,6,6-trifluorohexanoate?
The IUPAC name of methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-6,6,6-trifluorohexanoate (CID 58329754) is methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-6,6,6-trifluorohexanoate.
What is the SMILES notation for methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-6,6,6-trifluorohexanoate?
The canonical SMILES for methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-6,6,6-trifluorohexanoate is COC(=O)C(CCCC(F)(F)F)C1CCC2(CC1)OCCO2.
What is the InChIKey of methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-6,6,6-trifluorohexanoate?
The InChIKey is LQQAYDVGCPXXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3O4/c1-20-13(19)12(3-2-6-15(16,17)18)11-4-7-14(8-5-11)21-9-10-22-14/h11-12H,2-10H2,1H3.
What are the key properties of methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-6,6,6-trifluorohexanoate?
methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-6,6,6-trifluorohexanoate has a molecular weight of 324.34 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)-6,6,6-trifluorohexanoate is sourced from PubChem (CID 58329754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).