(1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratriacontafluoro-11-methylhenicosan-11-yl) 2-methylprop-2-enoate

C26H16F34O2 — CID 87902314

IUPAC(1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratriacontafluoro-11-methylhenicosan-11-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H16F34O2/c1-8(2)9(61)62-10(3,4-6-11(27,28)13(31,32)15(35,36)17(39,40)19(43,44)21(47,48)23(51,52)25(55,56)57)5-7-12(29,30)14(33,34)16(37,38)18(41,42)20(45,46)22(49,50)24(53,54)26(58,59)60/h1,4-7H2,2-3H3
InChIKeyFLSMXADSXUNLST-UHFFFAOYSA-N
MW1006.34 g/mol
LogP13.44
Rot. Bonds20

About (1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratriacontafluoro-11-methylhenicosan-11-yl) 2-methylprop-2-enoate

(1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratriacontafluoro-11-methylhenicosan-11-yl) 2-methylprop-2-enoate (PubChem CID 87902314) has the molecular formula C26H16F34O2 and a molecular weight of 1006.34 g/mol. Its IUPAC name is (1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratriacontafluoro-11-methylhenicosan-11-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratriacontafluoro-11-methylhenicosan-11-yl) 2-methylprop-2-enoate
PubChem CID87902314
Molecular FormulaC26H16F34O2
Molecular Weight1006.34 g/mol
Exact Mass1006.06
IUPAC Name(1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratriacontafluoro-11-methylhenicosan-11-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C26H16F34O2/c1-8(2)9(61)62-10(3,4-6-11(27,28)13(31,32)15(35,36)17(39,40)19(43,44)21(47,48)23(51,52)25(55,56)57)5-7-12(29,30)14(33,34)16(37,38)18(41,42)20(45,46)22(49,50)24(53,54)26(58,59)60/h1,4-7H2,2-3H3
InChIKeyFLSMXADSXUNLST-UHFFFAOYSA-N
XLogP13.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.34
LogP ≤ 513.44
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 (1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratriacontafluoro-11-methylhenicosan-11-yl) 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratriacontafluoro-11-methylhenicosan-11-yl) 2-methylprop-2-enoate?
The IUPAC name of (1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratriacontafluoro-11-methylhenicosan-11-yl) 2-methylprop-2-enoate (CID 87902314) is (1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratriacontafluoro-11-methylhenicosan-11-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratriacontafluoro-11-methylhenicosan-11-yl) 2-methylprop-2-enoate?
The canonical SMILES for (1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratriacontafluoro-11-methylhenicosan-11-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratriacontafluoro-11-methylhenicosan-11-yl) 2-methylprop-2-enoate?
The InChIKey is FLSMXADSXUNLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F34O2/c1-8(2)9(61)62-10(3,4-6-11(27,28)13(31,32)15(35,36)17(39,40)19(43,44)21(47,48)23(51,52)25(55,56)57)5-7-12(29,30)14(33,34)16(37,38)18(41,42)20(45,46)22(49,50)24(53,54)26(58,59)60/h1,4-7H2,2-3H3.
What are the key properties of (1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratriacontafluoro-11-methylhenicosan-11-yl) 2-methylprop-2-enoate?
(1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratriacontafluoro-11-methylhenicosan-11-yl) 2-methylprop-2-enoate has a molecular weight of 1006.34 g/mol, XLogP of 13.44, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratriacontafluoro-11-methylhenicosan-11-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 87902314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).