[4,4,5,5,6,6,7,7,7-nonafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-(4,4,5,5,6,6,7,7,7-nonafluoro-1-prop-2-enoyloxyheptan-2-yl)oxy-1-adamantyl]oxy]heptyl] prop-2-enoate

C30H16F32O6 — CID 88976984

IUPAC[4,4,5,5,6,6,7,7,7-nonafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-(4,4,5,5,6,6,7,7,7-nonafluoro-1-prop-2-enoyloxyheptan-2-yl)oxy-1-adamantyl]oxy]heptyl] prop-2-enoate
SMILESC=CC(=O)OCC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC12C(F)(F)C3(F)C(F)(F)C(F)(C1(F)F)C(F)(F)C(OC(COC(=O)C=C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C3(F)F)C2(F)F
InChIInChI=1S/C30H16F32O6/c1-3-11(63)65-7-9(5-13(31,32)19(37,38)27(53,54)29(57,58)59)67-17-22(43,44)15(35)21(41,42)16(36,23(17,45)46)25(49,50)18(24(15,47)48,26(17,51)52)68-10(8-66-12(64)4-2)6-14(33,34)20(39,40)28(55,56)30(60,61)62/h3-4,9-10H,1-2,5-8H2
InChIKeyAJOVRTTUDMSJQQ-UHFFFAOYSA-N
MW1080.39 g/mol
LogP10.68
Rot. Bonds18

About [4,4,5,5,6,6,7,7,7-nonafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-(4,4,5,5,6,6,7,7,7-nonafluoro-1-prop-2-enoyloxyheptan-2-yl)oxy-1-adamantyl]oxy]heptyl] prop-2-enoate

[4,4,5,5,6,6,7,7,7-nonafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-(4,4,5,5,6,6,7,7,7-nonafluoro-1-prop-2-enoyloxyheptan-2-yl)oxy-1-adamantyl]oxy]heptyl] prop-2-enoate (PubChem CID 88976984) has the molecular formula C30H16F32O6 and a molecular weight of 1080.39 g/mol. Its IUPAC name is [4,4,5,5,6,6,7,7,7-nonafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-(4,4,5,5,6,6,7,7,7-nonafluoro-1-prop-2-enoyloxyheptan-2-yl)oxy-1-adamantyl]oxy]heptyl] prop-2-enoate.

Molecular Properties

Compound Name[4,4,5,5,6,6,7,7,7-nonafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-(4,4,5,5,6,6,7,7,7-nonafluoro-1-prop-2-enoyloxyheptan-2-yl)oxy-1-adamantyl]oxy]heptyl] prop-2-enoate
PubChem CID88976984
Molecular FormulaC30H16F32O6
Molecular Weight1080.39 g/mol
Exact Mass1080.04
IUPAC Name[4,4,5,5,6,6,7,7,7-nonafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-(4,4,5,5,6,6,7,7,7-nonafluoro-1-prop-2-enoyloxyheptan-2-yl)oxy-1-adamantyl]oxy]heptyl] prop-2-enoate
SMILESC=CC(=O)OCC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC12C(F)(F)C3(F)C(F)(F)C(F)(C1(F)F)C(F)(F)C(OC(COC(=O)C=C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C3(F)F)C2(F)F
InChIInChI=1S/C30H16F32O6/c1-3-11(63)65-7-9(5-13(31,32)19(37,38)27(53,54)29(57,58)59)67-17-22(43,44)15(35)21(41,42)16(36,23(17,45)46)25(49,50)18(24(15,47)48,26(17,51)52)68-10(8-66-12(64)4-2)6-14(33,34)20(39,40)28(55,56)30(60,61)62/h3-4,9-10H,1-2,5-8H2
InChIKeyAJOVRTTUDMSJQQ-UHFFFAOYSA-N
XLogP10.68
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001080.39
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [4,4,5,5,6,6,7,7,7-nonafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-(4,4,5,5,6,6,7,7,7-nonafluoro-1-prop-2-enoyloxyheptan-2-yl)oxy-1-adamantyl]oxy]heptyl] prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4,4,5,5,6,6,7,7,7-nonafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-(4,4,5,5,6,6,7,7,7-nonafluoro-1-prop-2-enoyloxyheptan-2-yl)oxy-1-adamantyl]oxy]heptyl] prop-2-enoate?
The IUPAC name of [4,4,5,5,6,6,7,7,7-nonafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-(4,4,5,5,6,6,7,7,7-nonafluoro-1-prop-2-enoyloxyheptan-2-yl)oxy-1-adamantyl]oxy]heptyl] prop-2-enoate (CID 88976984) is [4,4,5,5,6,6,7,7,7-nonafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-(4,4,5,5,6,6,7,7,7-nonafluoro-1-prop-2-enoyloxyheptan-2-yl)oxy-1-adamantyl]oxy]heptyl] prop-2-enoate.
What is the SMILES notation for [4,4,5,5,6,6,7,7,7-nonafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-(4,4,5,5,6,6,7,7,7-nonafluoro-1-prop-2-enoyloxyheptan-2-yl)oxy-1-adamantyl]oxy]heptyl] prop-2-enoate?
The canonical SMILES for [4,4,5,5,6,6,7,7,7-nonafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-(4,4,5,5,6,6,7,7,7-nonafluoro-1-prop-2-enoyloxyheptan-2-yl)oxy-1-adamantyl]oxy]heptyl] prop-2-enoate is C=CC(=O)OCC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC12C(F)(F)C3(F)C(F)(F)C(F)(C1(F)F)C(F)(F)C(OC(COC(=O)C=C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C3(F)F)C2(F)F.
What is the InChIKey of [4,4,5,5,6,6,7,7,7-nonafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-(4,4,5,5,6,6,7,7,7-nonafluoro-1-prop-2-enoyloxyheptan-2-yl)oxy-1-adamantyl]oxy]heptyl] prop-2-enoate?
The InChIKey is AJOVRTTUDMSJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16F32O6/c1-3-11(63)65-7-9(5-13(31,32)19(37,38)27(53,54)29(57,58)59)67-17-22(43,44)15(35)21(41,42)16(36,23(17,45)46)25(49,50)18(24(15,47)48,26(17,51)52)68-10(8-66-12(64)4-2)6-14(33,34)20(39,40)28(55,56)30(60,61)62/h3-4,9-10H,1-2,5-8H2.
What are the key properties of [4,4,5,5,6,6,7,7,7-nonafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-(4,4,5,5,6,6,7,7,7-nonafluoro-1-prop-2-enoyloxyheptan-2-yl)oxy-1-adamantyl]oxy]heptyl] prop-2-enoate?
[4,4,5,5,6,6,7,7,7-nonafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-(4,4,5,5,6,6,7,7,7-nonafluoro-1-prop-2-enoyloxyheptan-2-yl)oxy-1-adamantyl]oxy]heptyl] prop-2-enoate has a molecular weight of 1080.39 g/mol, XLogP of 10.68, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,5,5,6,6,7,7,7-nonafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-(4,4,5,5,6,6,7,7,7-nonafluoro-1-prop-2-enoyloxyheptan-2-yl)oxy-1-adamantyl]oxy]heptyl] prop-2-enoate is sourced from PubChem (CID 88976984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).