[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

C24H18F18O6 — CID 87413036

IUPAC[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
SMILESC=C(C)C(=O)OC12CC3CC(C1)C(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C3)C2
InChIInChI=1S/C24H18F18O6/c1-8(2)12(43)46-15-5-9-3-10(6-15)16(11(4-9)7-15,47-13(44)17(25,26)19(29,30)21(33,34)23(37,38)39)48-14(45)18(27,28)20(31,32)22(35,36)24(40,41)42/h9-11H,1,3-7H2,2H3
InChIKeyOQSINKBVLAKFLN-UHFFFAOYSA-N
MW744.37 g/mol
LogP7.40
Rot. Bonds10

About [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

[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 (PubChem CID 87413036) has the molecular formula C24H18F18O6 and a molecular weight of 744.37 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID87413036
Molecular FormulaC24H18F18O6
Molecular Weight744.37 g/mol
Exact Mass744.08
IUPAC Name[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
SMILESC=C(C)C(=O)OC12CC3CC(C1)C(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C3)C2
InChIInChI=1S/C24H18F18O6/c1-8(2)12(43)46-15-5-9-3-10(6-15)16(11(4-9)7-15,47-13(44)17(25,26)19(29,30)21(33,34)23(37,38)39)48-14(45)18(27,28)20(31,32)22(35,36)24(40,41)42/h9-11H,1,3-7H2,2H3
InChIKeyOQSINKBVLAKFLN-UHFFFAOYSA-N
XLogP7.40
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.37
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

[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
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylprop-2-enoate
CID 88930406
[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
CID 58079089
[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 121323934
2,2,3,3,4,4,5,5,5-nonafluoropentyl 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 137432134
1-adamantyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 131721837
[5-(2,2-difluoroacetyl)oxy-2-propan-2-yl-2-adamantyl] 2-methylprop-2-enoate
CID 88887731
[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
[3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1-adamantyl] 2-methylprop-2-enoate
CID 59616251
1-tricyclo[3.2.1.03,6]octanyl 2-methylprop-2-enoate
CID 139921218
spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate
CID 58108095
(2,2-dihydroxy-1-adamantyl) 2-methylprop-2-enoate
CID 66666665

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C)C(=O)OC12CC3CC(C1)C(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C3)C2.
What is the InChIKey of [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?
The InChIKey is OQSINKBVLAKFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F18O6/c1-8(2)12(43)46-15-5-9-3-10(6-15)16(11(4-9)7-15,47-13(44)17(25,26)19(29,30)21(33,34)23(37,38)39)48-14(45)18(27,28)20(31,32)22(35,36)24(40,41)42/h9-11H,1,3-7H2,2H3.
What are the key properties of [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?
[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 has a molecular weight of 744.37 g/mol, XLogP of 7.40, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 87413036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).