[1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-(2-prop-2-enoyloxyacetyl)oxycyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C19H14F14O8 — CID 88571547

IUPAC[1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-(2-prop-2-enoyloxyacetyl)oxycyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESC=CC(=O)OCC(=O)OC1CCCCC1(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H14F14O8/c1-2-9(34)38-7-10(35)39-8-5-3-4-6-13(8,40-11(36)14(20,21)16(24,25)18(28,29)30)41-12(37)15(22,23)17(26,27)19(31,32)33/h2,8H,1,3-7H2
InChIKeyHBEWAYRYSOGSEI-UHFFFAOYSA-N
MW636.29 g/mol
LogP4.65
Rot. Bonds10

About [1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-(2-prop-2-enoyloxyacetyl)oxycyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-(2-prop-2-enoyloxyacetyl)oxycyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 88571547) has the molecular formula C19H14F14O8 and a molecular weight of 636.29 g/mol. Its IUPAC name is [1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-(2-prop-2-enoyloxyacetyl)oxycyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-(2-prop-2-enoyloxyacetyl)oxycyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID88571547
Molecular FormulaC19H14F14O8
Molecular Weight636.29 g/mol
Exact Mass636.05
IUPAC Name[1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-(2-prop-2-enoyloxyacetyl)oxycyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESC=CC(=O)OCC(=O)OC1CCCCC1(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H14F14O8/c1-2-9(34)38-7-10(35)39-8-5-3-4-6-13(8,40-11(36)14(20,21)16(24,25)18(28,29)30)41-12(37)15(22,23)17(26,27)19(31,32)33/h2,8H,1,3-7H2
InChIKeyHBEWAYRYSOGSEI-UHFFFAOYSA-N
XLogP4.65
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.29
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-(2-prop-2-enoyloxyacetyl)oxycyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-(2-prop-2-enoyloxyacetyl)oxycyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 88571547) is [1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-(2-prop-2-enoyloxyacetyl)oxycyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-(2-prop-2-enoyloxyacetyl)oxycyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-(2-prop-2-enoyloxyacetyl)oxycyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate is C=CC(=O)OCC(=O)OC1CCCCC1(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)OC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-(2-prop-2-enoyloxyacetyl)oxycyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is HBEWAYRYSOGSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F14O8/c1-2-9(34)38-7-10(35)39-8-5-3-4-6-13(8,40-11(36)14(20,21)16(24,25)18(28,29)30)41-12(37)15(22,23)17(26,27)19(31,32)33/h2,8H,1,3-7H2.
What are the key properties of [1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-(2-prop-2-enoyloxyacetyl)oxycyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-(2-prop-2-enoyloxyacetyl)oxycyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 636.29 g/mol, XLogP of 4.65, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-2-(2-prop-2-enoyloxyacetyl)oxycyclohexyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 88571547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).