[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

C21H16F14O8 — CID 87413037

IUPAC[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
SMILESC=C(C)C(=O)OCC(=O)OC1C2CCC(C2)C1(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/C21H16F14O8/c1-7(2)12(37)40-6-10(36)41-11-8-3-4-9(5-8)15(11,42-13(38)16(22,23)18(26,27)20(30,31)32)43-14(39)17(24,25)19(28,29)21(33,34)35/h8-9,11H,1,3-6H2,2H3
InChIKeyIOCXZAHRLXHXEV-UHFFFAOYSA-N
MW662.32 g/mol
LogP4.90
Rot. Bonds10

About [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

[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 (PubChem CID 87413037) has the molecular formula C21H16F14O8 and a molecular weight of 662.32 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID87413037
Molecular FormulaC21H16F14O8
Molecular Weight662.32 g/mol
Exact Mass662.06
IUPAC Name[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
SMILESC=C(C)C(=O)OCC(=O)OC1C2CCC(C2)C1(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/C21H16F14O8/c1-7(2)12(37)40-6-10(36)41-11-8-3-4-9(5-8)15(11,42-13(38)16(22,23)18(26,27)20(30,31)32)43-14(39)17(24,25)19(28,29)21(33,34)35/h8-9,11H,1,3-6H2,2H3
InChIKeyIOCXZAHRLXHXEV-UHFFFAOYSA-N
XLogP4.90
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.32
LogP ≤ 54.90
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 [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 with MolForge

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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
[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
[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
[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
[4-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-oxoethoxy]-1-adamantyl] 2-methylprop-2-enoate
CID 121323934
[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate
CID 137432341
[2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 87168536
1-O-cyclohexyl 5-O-[4-(2-methylprop-2-enoyloxy)butyl] 2,2,3,3,4,4-hexafluoropentanedioate
CID 88577906
(1-methyl-4-propan-2-ylcyclohexyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 20979558
[2-[(3-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 59623366
2-O,4-O-bis(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] cyclohexane-1,2,4-tricarboxylate
CID 130411650
[2-(4,6-dimethyl-2-oxooxan-3-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 141250973

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C)C(=O)OCC(=O)OC1C2CCC(C2)C1(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 [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?
The InChIKey is IOCXZAHRLXHXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F14O8/c1-7(2)12(37)40-6-10(36)41-11-8-3-4-9(5-8)15(11,42-13(38)16(22,23)18(26,27)20(30,31)32)43-14(39)17(24,25)19(28,29)21(33,34)35/h8-9,11H,1,3-6H2,2H3.
What are the key properties of [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?
[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 has a molecular weight of 662.32 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 87413037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).