[2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-di(prop-2-enoyloxy)-1-adamantyl] prop-2-enoate

C19H9F13O6 — CID 23544904

IUPAC[2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-di(prop-2-enoyloxy)-1-adamantyl] prop-2-enoate
SMILESC=CC(=O)OC12C(F)(F)C3(F)C(F)(F)C(OC(=O)C=C)(C1(F)F)C(F)(F)C(OC(=O)C=C)(C3(F)F)C2(F)F
InChIInChI=1S/C19H9F13O6/c1-4-7(33)36-11-14(21,22)10(20)15(23,24)12(17(11,27)28,37-8(34)5-2)19(31,32)13(16(10,25)26,18(11,29)30)38-9(35)6-3/h4-6H,1-3H2
InChIKeyKEGAMVWVTYRVRC-UHFFFAOYSA-N
MW580.25 g/mol
LogP3.95
Rot. Bonds6

About [2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-di(prop-2-enoyloxy)-1-adamantyl] prop-2-enoate

[2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-di(prop-2-enoyloxy)-1-adamantyl] prop-2-enoate (PubChem CID 23544904) has the molecular formula C19H9F13O6 and a molecular weight of 580.25 g/mol. Its IUPAC name is [2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-di(prop-2-enoyloxy)-1-adamantyl] prop-2-enoate.

Molecular Properties

Compound Name[2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-di(prop-2-enoyloxy)-1-adamantyl] prop-2-enoate
PubChem CID23544904
Molecular FormulaC19H9F13O6
Molecular Weight580.25 g/mol
Exact Mass580.02
IUPAC Name[2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-di(prop-2-enoyloxy)-1-adamantyl] prop-2-enoate
SMILESC=CC(=O)OC12C(F)(F)C3(F)C(F)(F)C(OC(=O)C=C)(C1(F)F)C(F)(F)C(OC(=O)C=C)(C3(F)F)C2(F)F
InChIInChI=1S/C19H9F13O6/c1-4-7(33)36-11-14(21,22)10(20)15(23,24)12(17(11,27)28,37-8(34)5-2)19(31,32)13(16(10,25)26,18(11,29)30)38-9(35)6-3/h4-6H,1-3H2
InChIKeyKEGAMVWVTYRVRC-UHFFFAOYSA-N
XLogP3.95
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.25
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-di(prop-2-enoyloxy)-1-adamantyl] prop-2-enoate with MolForge

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Related Compounds

[1,1,2,2-Tetrafluoro-2-[[2,2,3,4,4,5,6,6,8,8,9,9,10,10-tetradecafluoro-7-[1,1,2,2-tetrafluoro-2-(2,3,3-trifluoroprop-2-enoyloxy)ethoxy]-1-adamantyl]oxy]ethyl] 2,3,3-trifluoroprop-2-enoate
CID 87306444
[3-(2-Methylprop-2-enoyloxy)-1-adamantyl] 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate
CID 87512351
[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
(2,2,3,4,4,5,6,6,7,8,8,9,9,10,10-pentadecafluoro-1-adamantyl) Prop-2-enoate
CID 10174119
(2,2,3,4,4,5,6,6,8,8,9,9,10,10-Tetradecafluoro-7-prop-2-enoyloxy-1-adamantyl) prop-2-enoate
CID 12135724
1-(2-Trifluoromethyl-2-propenoyloxy)-3,5-dihydroxyadamantane
CID 21924684
[2,2,3,4,4,5,6,6,8,8,9,9,10,10-Tetradecafluoro-7-(2-methylprop-2-enoyloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 23544898
[2,2,3,4,4,6,6,8,8,9,9,10,10-Tridecafluoro-5,7-bis[2-(trifluoromethyl)prop-2-enoyloxy]-1-adamantyl] 2-(trifluoromethyl)prop-2-enoate
CID 23544899
(2,2,3,4,4,6,6,8,8,9,9,10,10-Tridecafluoro-5,7-dihydroxy-1-adamantyl) 2-methylprop-2-enoate
CID 23544900
(2,2,3,4,4,6,6,8,8,9,9,10,10-Tridecafluoro-5,7-dihydroxy-1-adamantyl) prop-2-enoate
CID 23544901
(2,2,3,4,4,6,6,8,8,9,9,10,10-Tridecafluoro-5,7-dihydroxy-1-adamantyl) 2-(trifluoromethyl)prop-2-enoate
CID 23544902
[2,2,3,4,4,6,6,8,8,9,9,10,10-Tridecafluoro-5,7-bis(2-methylprop-2-enoyloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 23544903

Frequently Asked Questions

What is the IUPAC name of [2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-di(prop-2-enoyloxy)-1-adamantyl] prop-2-enoate?
The IUPAC name of [2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-di(prop-2-enoyloxy)-1-adamantyl] prop-2-enoate (CID 23544904) is [2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-di(prop-2-enoyloxy)-1-adamantyl] prop-2-enoate.
What is the SMILES notation for [2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-di(prop-2-enoyloxy)-1-adamantyl] prop-2-enoate?
The canonical SMILES for [2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-di(prop-2-enoyloxy)-1-adamantyl] prop-2-enoate is C=CC(=O)OC12C(F)(F)C3(F)C(F)(F)C(OC(=O)C=C)(C1(F)F)C(F)(F)C(OC(=O)C=C)(C3(F)F)C2(F)F.
What is the InChIKey of [2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-di(prop-2-enoyloxy)-1-adamantyl] prop-2-enoate?
The InChIKey is KEGAMVWVTYRVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F13O6/c1-4-7(33)36-11-14(21,22)10(20)15(23,24)12(17(11,27)28,37-8(34)5-2)19(31,32)13(16(10,25)26,18(11,29)30)38-9(35)6-3/h4-6H,1-3H2.
What are the key properties of [2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-di(prop-2-enoyloxy)-1-adamantyl] prop-2-enoate?
[2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-di(prop-2-enoyloxy)-1-adamantyl] prop-2-enoate has a molecular weight of 580.25 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,3,4,4,6,6,8,8,9,9,10,10-tridecafluoro-5,7-di(prop-2-enoyloxy)-1-adamantyl] prop-2-enoate is sourced from PubChem (CID 23544904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).