8-(1-ethoxy-2,2-difluoro-7-methyl-1-oxooctan-4-yl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylic acid

C20H30F2O6 — CID 175877594

IUPAC8-(1-ethoxy-2,2-difluoro-7-methyl-1-oxooctan-4-yl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylic acid
SMILESCCOC(=O)C(F)(F)CC(CCC(C)C)C1=C(C(=O)O)CC2(CC1)OCCO2
InChIInChI=1S/C20H30F2O6/c1-4-26-18(25)20(21,22)11-14(6-5-13(2)3)15-7-8-19(27-9-10-28-19)12-16(15)17(23)24/h13-14H,4-12H2,1-3H3,(H,23,24)
InChIKeyXOGOZSOMODJPOH-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.94
Rot. Bonds9

About 8-(1-ethoxy-2,2-difluoro-7-methyl-1-oxooctan-4-yl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylic acid

8-(1-ethoxy-2,2-difluoro-7-methyl-1-oxooctan-4-yl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylic acid (PubChem CID 175877594) has the molecular formula C20H30F2O6 and a molecular weight of 404.45 g/mol. Its IUPAC name is 8-(1-ethoxy-2,2-difluoro-7-methyl-1-oxooctan-4-yl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylic acid.

Molecular Properties

Compound Name8-(1-ethoxy-2,2-difluoro-7-methyl-1-oxooctan-4-yl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylic acid
PubChem CID175877594
Molecular FormulaC20H30F2O6
Molecular Weight404.45 g/mol
Exact Mass404.20
IUPAC Name8-(1-ethoxy-2,2-difluoro-7-methyl-1-oxooctan-4-yl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylic acid
SMILESCCOC(=O)C(F)(F)CC(CCC(C)C)C1=C(C(=O)O)CC2(CC1)OCCO2
InChIInChI=1S/C20H30F2O6/c1-4-26-18(25)20(21,22)11-14(6-5-13(2)3)15-7-8-19(27-9-10-28-19)12-16(15)17(23)24/h13-14H,4-12H2,1-3H3,(H,23,24)
InChIKeyXOGOZSOMODJPOH-UHFFFAOYSA-N
XLogP3.94
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(1-ethoxy-2,2-difluoro-7-methyl-1-oxooctan-4-yl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylic acid?
The IUPAC name of 8-(1-ethoxy-2,2-difluoro-7-methyl-1-oxooctan-4-yl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylic acid (CID 175877594) is 8-(1-ethoxy-2,2-difluoro-7-methyl-1-oxooctan-4-yl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylic acid.
What is the SMILES notation for 8-(1-ethoxy-2,2-difluoro-7-methyl-1-oxooctan-4-yl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylic acid?
The canonical SMILES for 8-(1-ethoxy-2,2-difluoro-7-methyl-1-oxooctan-4-yl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylic acid is CCOC(=O)C(F)(F)CC(CCC(C)C)C1=C(C(=O)O)CC2(CC1)OCCO2.
What is the InChIKey of 8-(1-ethoxy-2,2-difluoro-7-methyl-1-oxooctan-4-yl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylic acid?
The InChIKey is XOGOZSOMODJPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2O6/c1-4-26-18(25)20(21,22)11-14(6-5-13(2)3)15-7-8-19(27-9-10-28-19)12-16(15)17(23)24/h13-14H,4-12H2,1-3H3,(H,23,24).
What are the key properties of 8-(1-ethoxy-2,2-difluoro-7-methyl-1-oxooctan-4-yl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylic acid?
8-(1-ethoxy-2,2-difluoro-7-methyl-1-oxooctan-4-yl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylic acid has a molecular weight of 404.45 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-ethoxy-2,2-difluoro-7-methyl-1-oxooctan-4-yl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylic acid is sourced from PubChem (CID 175877594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).