[11-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-(2-prop-2-enoyloxyacetyl)oxy-11-tetracyclo[5.3.1.03,9.05,9]undecanyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C24H18F14O8 — CID 148530690

IUPAC[11-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-(2-prop-2-enoyloxyacetyl)oxy-11-tetracyclo[5.3.1.03,9.05,9]undecanyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESC=CC(=O)OCC(=O)OC12CC3CC14CC(CC4C2)C3(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/C24H18F14O8/c1-2-12(39)43-8-13(40)44-17-6-9-3-10-4-16(9,17)5-11(7-17)18(10,45-14(41)19(25,26)21(29,30)23(33,34)35)46-15(42)20(27,28)22(31,32)24(36,37)38/h2,9-11H,1,3-8H2
InChIKeyMQFNDSGAZWLDAR-UHFFFAOYSA-N
MW700.37 g/mol
LogP5.29
Rot. Bonds10

About [11-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-(2-prop-2-enoyloxyacetyl)oxy-11-tetracyclo[5.3.1.03,9.05,9]undecanyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[11-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-(2-prop-2-enoyloxyacetyl)oxy-11-tetracyclo[5.3.1.03,9.05,9]undecanyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 148530690) has the molecular formula C24H18F14O8 and a molecular weight of 700.37 g/mol. Its IUPAC name is [11-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-(2-prop-2-enoyloxyacetyl)oxy-11-tetracyclo[5.3.1.03,9.05,9]undecanyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[11-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-(2-prop-2-enoyloxyacetyl)oxy-11-tetracyclo[5.3.1.03,9.05,9]undecanyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID148530690
Molecular FormulaC24H18F14O8
Molecular Weight700.37 g/mol
Exact Mass700.08
IUPAC Name[11-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-(2-prop-2-enoyloxyacetyl)oxy-11-tetracyclo[5.3.1.03,9.05,9]undecanyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESC=CC(=O)OCC(=O)OC12CC3CC14CC(CC4C2)C3(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/C24H18F14O8/c1-2-12(39)43-8-13(40)44-17-6-9-3-10-4-16(9,17)5-11(7-17)18(10,45-14(41)19(25,26)21(29,30)23(33,34)35)46-15(42)20(27,28)22(31,32)24(36,37)38/h2,9-11H,1,3-8H2
InChIKeyMQFNDSGAZWLDAR-UHFFFAOYSA-N
XLogP5.29
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.37
LogP ≤ 55.29
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'}

Analyze [11-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-(2-prop-2-enoyloxyacetyl)oxy-11-tetracyclo[5.3.1.03,9.05,9]undecanyl] 2,2,3,3,4,4,4-heptafluorobutanoate with MolForge

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Related Compounds

[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
[5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(2,2,3,3-tetrafluorobutanoyloxy)-2-adamantyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 87154505
[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-bicyclo[2.2.1]heptanyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 87413037
[5-(2-methylprop-2-enoyloxy)-2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyloxy)-2-adamantyl] 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
CID 87413036
[2-oxo-2-[(2-prop-2-enyl-2-adamantyl)oxy]ethyl] prop-2-enoate
CID 68570388
[2-[(5,7-dihydroxy-1-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-2-oxoethyl] prop-2-enoate
CID 147760205
ethenyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 520749
[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl] prop-2-enoate
CID 21049849
[3,3,4,4,5,5,6,6,7,7,8,8-dodecafluoro-10-prop-2-enoyloxy-2,2,9,9-tetrakis(prop-2-enoyloxymethyl)decyl] prop-2-enoate
CID 118919135
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl prop-2-enoate
CID 3013855
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-docosafluorodecane;ethyl prop-2-enoate;hydrate
CID 175188589
(2-ethenoxy-2-oxoethyl) prop-2-enoate
CID 18411317

Frequently Asked Questions

What is the IUPAC name of [11-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-(2-prop-2-enoyloxyacetyl)oxy-11-tetracyclo[5.3.1.03,9.05,9]undecanyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [11-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-(2-prop-2-enoyloxyacetyl)oxy-11-tetracyclo[5.3.1.03,9.05,9]undecanyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 148530690) is [11-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-(2-prop-2-enoyloxyacetyl)oxy-11-tetracyclo[5.3.1.03,9.05,9]undecanyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [11-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-(2-prop-2-enoyloxyacetyl)oxy-11-tetracyclo[5.3.1.03,9.05,9]undecanyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [11-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-(2-prop-2-enoyloxyacetyl)oxy-11-tetracyclo[5.3.1.03,9.05,9]undecanyl] 2,2,3,3,4,4,4-heptafluorobutanoate is C=CC(=O)OCC(=O)OC12CC3CC14CC(CC4C2)C3(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 [11-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-(2-prop-2-enoyloxyacetyl)oxy-11-tetracyclo[5.3.1.03,9.05,9]undecanyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is MQFNDSGAZWLDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F14O8/c1-2-12(39)43-8-13(40)44-17-6-9-3-10-4-16(9,17)5-11(7-17)18(10,45-14(41)19(25,26)21(29,30)23(33,34)35)46-15(42)20(27,28)22(31,32)24(36,37)38/h2,9-11H,1,3-8H2.
What are the key properties of [11-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-(2-prop-2-enoyloxyacetyl)oxy-11-tetracyclo[5.3.1.03,9.05,9]undecanyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[11-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-(2-prop-2-enoyloxyacetyl)oxy-11-tetracyclo[5.3.1.03,9.05,9]undecanyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 700.37 g/mol, XLogP of 5.29, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [11-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)-3-(2-prop-2-enoyloxyacetyl)oxy-11-tetracyclo[5.3.1.03,9.05,9]undecanyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 148530690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).