[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-(3-tricyclo[6.2.1.02,7]undecanyl)undecan-2-yl] 2-(trifluoromethyl)prop-2-enoate

C26H24F20O2 — CID 91203700

IUPAC[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-(3-tricyclo[6.2.1.02,7]undecanyl)undecan-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1CCCC2C3CCC(C3)C21)C(F)(F)F
InChIInChI=1S/C26H24F20O2/c1-10(19(29,30)31)16(47)48-17(2,14-5-3-4-13-11-6-7-12(8-11)15(13)14)9-18(27,28)20(32,33)21(34,35)22(36,37)23(38,39)24(40,41)25(42,43)26(44,45)46/h11-15H,1,3-9H2,2H3
InChIKeyVHAYXOXQXJQYFJ-UHFFFAOYSA-N
MW748.44 g/mol
LogP10.27
Rot. Bonds11

About [4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-(3-tricyclo[6.2.1.02,7]undecanyl)undecan-2-yl] 2-(trifluoromethyl)prop-2-enoate

[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-(3-tricyclo[6.2.1.02,7]undecanyl)undecan-2-yl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 91203700) has the molecular formula C26H24F20O2 and a molecular weight of 748.44 g/mol. Its IUPAC name is [4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-(3-tricyclo[6.2.1.02,7]undecanyl)undecan-2-yl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-(3-tricyclo[6.2.1.02,7]undecanyl)undecan-2-yl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID91203700
Molecular FormulaC26H24F20O2
Molecular Weight748.44 g/mol
Exact Mass748.15
IUPAC Name[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-(3-tricyclo[6.2.1.02,7]undecanyl)undecan-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1CCCC2C3CCC(C3)C21)C(F)(F)F
InChIInChI=1S/C26H24F20O2/c1-10(19(29,30)31)16(47)48-17(2,14-5-3-4-13-11-6-7-12(8-11)15(13)14)9-18(27,28)20(32,33)21(34,35)22(36,37)23(38,39)24(40,41)25(42,43)26(44,45)46/h11-15H,1,3-9H2,2H3
InChIKeyVHAYXOXQXJQYFJ-UHFFFAOYSA-N
XLogP10.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.44
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-(3-tricyclo[6.2.1.02,7]undecanyl)undecan-2-yl] 2-(trifluoromethyl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-(3-tricyclo[6.2.1.02,7]undecanyl)undecan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-(3-tricyclo[6.2.1.02,7]undecanyl)undecan-2-yl] 2-(trifluoromethyl)prop-2-enoate (CID 91203700) is [4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-(3-tricyclo[6.2.1.02,7]undecanyl)undecan-2-yl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-(3-tricyclo[6.2.1.02,7]undecanyl)undecan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-(3-tricyclo[6.2.1.02,7]undecanyl)undecan-2-yl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1CCCC2C3CCC(C3)C21)C(F)(F)F.
What is the InChIKey of [4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-(3-tricyclo[6.2.1.02,7]undecanyl)undecan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is VHAYXOXQXJQYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F20O2/c1-10(19(29,30)31)16(47)48-17(2,14-5-3-4-13-11-6-7-12(8-11)15(13)14)9-18(27,28)20(32,33)21(34,35)22(36,37)23(38,39)24(40,41)25(42,43)26(44,45)46/h11-15H,1,3-9H2,2H3.
What are the key properties of [4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-(3-tricyclo[6.2.1.02,7]undecanyl)undecan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-(3-tricyclo[6.2.1.02,7]undecanyl)undecan-2-yl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 748.44 g/mol, XLogP of 10.27, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-(3-tricyclo[6.2.1.02,7]undecanyl)undecan-2-yl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 91203700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).