2-[[7-(2-ethoxy-2-oxoethoxy)-3-tricyclo[4.2.2.22,5]dodeca-1,3,5,7,9,11-hexaenyl]oxy]acetic acid

C18H16O6 — CID 54217558

IUPAC2-[[7-(2-ethoxy-2-oxoethoxy)-3-tricyclo[4.2.2.22,5]dodeca-1,3,5,7,9,11-hexaenyl]oxy]acetic acid
SMILESCCOC(=O)COc1cc2ccc1=c1ccc=2c(OCC(=O)O)c1
InChIInChI=1S/C18H16O6/c1-2-22-18(21)10-24-16-8-12-4-6-14(16)11-3-5-13(12)15(7-11)23-9-17(19)20/h3-8H,2,9-10H2,1H3,(H,19,20)
InChIKeyHLYIZDQFPJZCIM-UHFFFAOYSA-N
MW328.32 g/mol
LogP1.98
Rot. Bonds7

About 2-[[7-(2-ethoxy-2-oxoethoxy)-3-tricyclo[4.2.2.22,5]dodeca-1,3,5,7,9,11-hexaenyl]oxy]acetic acid

2-[[7-(2-ethoxy-2-oxoethoxy)-3-tricyclo[4.2.2.22,5]dodeca-1,3,5,7,9,11-hexaenyl]oxy]acetic acid (PubChem CID 54217558) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is 2-[[7-(2-ethoxy-2-oxoethoxy)-3-tricyclo[4.2.2.22,5]dodeca-1,3,5,7,9,11-hexaenyl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[7-(2-ethoxy-2-oxoethoxy)-3-tricyclo[4.2.2.22,5]dodeca-1,3,5,7,9,11-hexaenyl]oxy]acetic acid
PubChem CID54217558
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Name2-[[7-(2-ethoxy-2-oxoethoxy)-3-tricyclo[4.2.2.22,5]dodeca-1,3,5,7,9,11-hexaenyl]oxy]acetic acid
SMILESCCOC(=O)COc1cc2ccc1=c1ccc=2c(OCC(=O)O)c1
InChIInChI=1S/C18H16O6/c1-2-22-18(21)10-24-16-8-12-4-6-14(16)11-3-5-13(12)15(7-11)23-9-17(19)20/h3-8H,2,9-10H2,1H3,(H,19,20)
InChIKeyHLYIZDQFPJZCIM-UHFFFAOYSA-N
XLogP1.98
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(2-ethoxy-2-oxoethoxy)-3-tricyclo[4.2.2.22,5]dodeca-1,3,5,7,9,11-hexaenyl]oxy]acetic acid?
The IUPAC name of 2-[[7-(2-ethoxy-2-oxoethoxy)-3-tricyclo[4.2.2.22,5]dodeca-1,3,5,7,9,11-hexaenyl]oxy]acetic acid (CID 54217558) is 2-[[7-(2-ethoxy-2-oxoethoxy)-3-tricyclo[4.2.2.22,5]dodeca-1,3,5,7,9,11-hexaenyl]oxy]acetic acid.
What is the SMILES notation for 2-[[7-(2-ethoxy-2-oxoethoxy)-3-tricyclo[4.2.2.22,5]dodeca-1,3,5,7,9,11-hexaenyl]oxy]acetic acid?
The canonical SMILES for 2-[[7-(2-ethoxy-2-oxoethoxy)-3-tricyclo[4.2.2.22,5]dodeca-1,3,5,7,9,11-hexaenyl]oxy]acetic acid is CCOC(=O)COc1cc2ccc1=c1ccc=2c(OCC(=O)O)c1.
What is the InChIKey of 2-[[7-(2-ethoxy-2-oxoethoxy)-3-tricyclo[4.2.2.22,5]dodeca-1,3,5,7,9,11-hexaenyl]oxy]acetic acid?
The InChIKey is HLYIZDQFPJZCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O6/c1-2-22-18(21)10-24-16-8-12-4-6-14(16)11-3-5-13(12)15(7-11)23-9-17(19)20/h3-8H,2,9-10H2,1H3,(H,19,20).
What are the key properties of 2-[[7-(2-ethoxy-2-oxoethoxy)-3-tricyclo[4.2.2.22,5]dodeca-1,3,5,7,9,11-hexaenyl]oxy]acetic acid?
2-[[7-(2-ethoxy-2-oxoethoxy)-3-tricyclo[4.2.2.22,5]dodeca-1,3,5,7,9,11-hexaenyl]oxy]acetic acid has a molecular weight of 328.32 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(2-ethoxy-2-oxoethoxy)-3-tricyclo[4.2.2.22,5]dodeca-1,3,5,7,9,11-hexaenyl]oxy]acetic acid is sourced from PubChem (CID 54217558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).