[8-(acetyloxymethyl)-2,2,7,7-tetrafluoro-1-tricyclo[4.3.1.13,8]undecanyl]methyl acetate

C17H22F4O4 — CID 167886348

IUPAC[8-(acetyloxymethyl)-2,2,7,7-tetrafluoro-1-tricyclo[4.3.1.13,8]undecanyl]methyl acetate
SMILESCC(=O)OCC12CC3CCC(CC(COC(C)=O)(C1)C3(F)F)C2(F)F
InChIInChI=1S/C17H22F4O4/c1-10(22)24-8-14-5-12-3-4-13(16(14,18)19)6-15(7-14,17(12,20)21)9-25-11(2)23/h12-13H,3-9H2,1-2H3
InChIKeyYDNQAXLPVODXRK-UHFFFAOYSA-N
MW366.35 g/mol
LogP3.58
Rot. Bonds4

About [8-(acetyloxymethyl)-2,2,7,7-tetrafluoro-1-tricyclo[4.3.1.13,8]undecanyl]methyl acetate

[8-(acetyloxymethyl)-2,2,7,7-tetrafluoro-1-tricyclo[4.3.1.13,8]undecanyl]methyl acetate (PubChem CID 167886348) has the molecular formula C17H22F4O4 and a molecular weight of 366.35 g/mol. Its IUPAC name is [8-(acetyloxymethyl)-2,2,7,7-tetrafluoro-1-tricyclo[4.3.1.13,8]undecanyl]methyl acetate.

Molecular Properties

Compound Name[8-(acetyloxymethyl)-2,2,7,7-tetrafluoro-1-tricyclo[4.3.1.13,8]undecanyl]methyl acetate
PubChem CID167886348
Molecular FormulaC17H22F4O4
Molecular Weight366.35 g/mol
Exact Mass366.15
IUPAC Name[8-(acetyloxymethyl)-2,2,7,7-tetrafluoro-1-tricyclo[4.3.1.13,8]undecanyl]methyl acetate
SMILESCC(=O)OCC12CC3CCC(CC(COC(C)=O)(C1)C3(F)F)C2(F)F
InChIInChI=1S/C17H22F4O4/c1-10(22)24-8-14-5-12-3-4-13(16(14,18)19)6-15(7-14,17(12,20)21)9-25-11(2)23/h12-13H,3-9H2,1-2H3
InChIKeyYDNQAXLPVODXRK-UHFFFAOYSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [8-(acetyloxymethyl)-2,2,7,7-tetrafluoro-1-tricyclo[4.3.1.13,8]undecanyl]methyl acetate?
The IUPAC name of [8-(acetyloxymethyl)-2,2,7,7-tetrafluoro-1-tricyclo[4.3.1.13,8]undecanyl]methyl acetate (CID 167886348) is [8-(acetyloxymethyl)-2,2,7,7-tetrafluoro-1-tricyclo[4.3.1.13,8]undecanyl]methyl acetate.
What is the SMILES notation for [8-(acetyloxymethyl)-2,2,7,7-tetrafluoro-1-tricyclo[4.3.1.13,8]undecanyl]methyl acetate?
The canonical SMILES for [8-(acetyloxymethyl)-2,2,7,7-tetrafluoro-1-tricyclo[4.3.1.13,8]undecanyl]methyl acetate is CC(=O)OCC12CC3CCC(CC(COC(C)=O)(C1)C3(F)F)C2(F)F.
What is the InChIKey of [8-(acetyloxymethyl)-2,2,7,7-tetrafluoro-1-tricyclo[4.3.1.13,8]undecanyl]methyl acetate?
The InChIKey is YDNQAXLPVODXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F4O4/c1-10(22)24-8-14-5-12-3-4-13(16(14,18)19)6-15(7-14,17(12,20)21)9-25-11(2)23/h12-13H,3-9H2,1-2H3.
What are the key properties of [8-(acetyloxymethyl)-2,2,7,7-tetrafluoro-1-tricyclo[4.3.1.13,8]undecanyl]methyl acetate?
[8-(acetyloxymethyl)-2,2,7,7-tetrafluoro-1-tricyclo[4.3.1.13,8]undecanyl]methyl acetate has a molecular weight of 366.35 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(acetyloxymethyl)-2,2,7,7-tetrafluoro-1-tricyclo[4.3.1.13,8]undecanyl]methyl acetate is sourced from PubChem (CID 167886348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).