1-(ethenoxymethyl)-4-[[8-[[4-(ethenoxymethyl)cyclohexyl]methoxy]-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctoxy]methyl]cyclohexane

C28H38F12O4 — CID 20730496

IUPAC1-(ethenoxymethyl)-4-[[8-[[4-(ethenoxymethyl)cyclohexyl]methoxy]-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctoxy]methyl]cyclohexane
SMILESC=COCC1CCC(COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COCC2CCC(COC=C)CC2)CC1
InChIInChI=1S/C28H38F12O4/c1-3-41-13-19-5-9-21(10-6-19)15-43-17-23(29,30)25(33,34)27(37,38)28(39,40)26(35,36)24(31,32)18-44-16-22-11-7-20(8-12-22)14-42-4-2/h3-4,19-22H,1-2,5-18H2
InChIKeyUBDJPSGGEXWHPT-UHFFFAOYSA-N
MW666.58 g/mol
LogP8.76
Rot. Bonds19

About 1-(ethenoxymethyl)-4-[[8-[[4-(ethenoxymethyl)cyclohexyl]methoxy]-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctoxy]methyl]cyclohexane

1-(ethenoxymethyl)-4-[[8-[[4-(ethenoxymethyl)cyclohexyl]methoxy]-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctoxy]methyl]cyclohexane (PubChem CID 20730496) has the molecular formula C28H38F12O4 and a molecular weight of 666.58 g/mol. Its IUPAC name is 1-(ethenoxymethyl)-4-[[8-[[4-(ethenoxymethyl)cyclohexyl]methoxy]-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctoxy]methyl]cyclohexane.

Molecular Properties

Compound Name1-(ethenoxymethyl)-4-[[8-[[4-(ethenoxymethyl)cyclohexyl]methoxy]-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctoxy]methyl]cyclohexane
PubChem CID20730496
Molecular FormulaC28H38F12O4
Molecular Weight666.58 g/mol
Exact Mass666.26
IUPAC Name1-(ethenoxymethyl)-4-[[8-[[4-(ethenoxymethyl)cyclohexyl]methoxy]-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctoxy]methyl]cyclohexane
SMILESC=COCC1CCC(COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COCC2CCC(COC=C)CC2)CC1
InChIInChI=1S/C28H38F12O4/c1-3-41-13-19-5-9-21(10-6-19)15-43-17-23(29,30)25(33,34)27(37,38)28(39,40)26(35,36)24(31,32)18-44-16-22-11-7-20(8-12-22)14-42-4-2/h3-4,19-22H,1-2,5-18H2
InChIKeyUBDJPSGGEXWHPT-UHFFFAOYSA-N
XLogP8.76
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.58
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(ethenoxymethyl)-4-[[8-[[4-(ethenoxymethyl)cyclohexyl]methoxy]-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctoxy]methyl]cyclohexane?
The IUPAC name of 1-(ethenoxymethyl)-4-[[8-[[4-(ethenoxymethyl)cyclohexyl]methoxy]-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctoxy]methyl]cyclohexane (CID 20730496) is 1-(ethenoxymethyl)-4-[[8-[[4-(ethenoxymethyl)cyclohexyl]methoxy]-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctoxy]methyl]cyclohexane.
What is the SMILES notation for 1-(ethenoxymethyl)-4-[[8-[[4-(ethenoxymethyl)cyclohexyl]methoxy]-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctoxy]methyl]cyclohexane?
The canonical SMILES for 1-(ethenoxymethyl)-4-[[8-[[4-(ethenoxymethyl)cyclohexyl]methoxy]-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctoxy]methyl]cyclohexane is C=COCC1CCC(COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COCC2CCC(COC=C)CC2)CC1.
What is the InChIKey of 1-(ethenoxymethyl)-4-[[8-[[4-(ethenoxymethyl)cyclohexyl]methoxy]-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctoxy]methyl]cyclohexane?
The InChIKey is UBDJPSGGEXWHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F12O4/c1-3-41-13-19-5-9-21(10-6-19)15-43-17-23(29,30)25(33,34)27(37,38)28(39,40)26(35,36)24(31,32)18-44-16-22-11-7-20(8-12-22)14-42-4-2/h3-4,19-22H,1-2,5-18H2.
What are the key properties of 1-(ethenoxymethyl)-4-[[8-[[4-(ethenoxymethyl)cyclohexyl]methoxy]-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctoxy]methyl]cyclohexane?
1-(ethenoxymethyl)-4-[[8-[[4-(ethenoxymethyl)cyclohexyl]methoxy]-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctoxy]methyl]cyclohexane has a molecular weight of 666.58 g/mol, XLogP of 8.76, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethenoxymethyl)-4-[[8-[[4-(ethenoxymethyl)cyclohexyl]methoxy]-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluorooctoxy]methyl]cyclohexane is sourced from PubChem (CID 20730496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).