ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-hentriacontafluoro-2-methylideneheptadecanoate

C20H7F31O2 — CID 19899316

IUPACethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-hentriacontafluoro-2-methylideneheptadecanoate
SMILESC=C(C(=O)OCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(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/C20H7F31O2/c1-3-53-5(52)4(2)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)15(39,40)16(41,42)17(43,44)18(45,46)19(47,48)20(49,50)51/h2-3H2,1H3
InChIKeyYZERBNDZZKEZDQ-UHFFFAOYSA-N
MW868.21 g/mol
LogP10.56
Rot. Bonds16

About ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-hentriacontafluoro-2-methylideneheptadecanoate

ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-hentriacontafluoro-2-methylideneheptadecanoate (PubChem CID 19899316) has the molecular formula C20H7F31O2 and a molecular weight of 868.21 g/mol. Its IUPAC name is ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-hentriacontafluoro-2-methylideneheptadecanoate.

Molecular Properties

Compound Nameethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-hentriacontafluoro-2-methylideneheptadecanoate
PubChem CID19899316
Molecular FormulaC20H7F31O2
Molecular Weight868.21 g/mol
Exact Mass868.00
IUPAC Nameethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-hentriacontafluoro-2-methylideneheptadecanoate
SMILESC=C(C(=O)OCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(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/C20H7F31O2/c1-3-53-5(52)4(2)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)15(39,40)16(41,42)17(43,44)18(45,46)19(47,48)20(49,50)51/h2-3H2,1H3
InChIKeyYZERBNDZZKEZDQ-UHFFFAOYSA-N
XLogP10.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.21
LogP ≤ 510.56
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 ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-hentriacontafluoro-2-methylideneheptadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-hentriacontafluoro-2-methylideneheptadecanoate?
The IUPAC name of ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-hentriacontafluoro-2-methylideneheptadecanoate (CID 19899316) is ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-hentriacontafluoro-2-methylideneheptadecanoate.
What is the SMILES notation for ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-hentriacontafluoro-2-methylideneheptadecanoate?
The canonical SMILES for ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-hentriacontafluoro-2-methylideneheptadecanoate is C=C(C(=O)OCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(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 ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-hentriacontafluoro-2-methylideneheptadecanoate?
The InChIKey is YZERBNDZZKEZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H7F31O2/c1-3-53-5(52)4(2)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)15(39,40)16(41,42)17(43,44)18(45,46)19(47,48)20(49,50)51/h2-3H2,1H3.
What are the key properties of ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-hentriacontafluoro-2-methylideneheptadecanoate?
ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-hentriacontafluoro-2-methylideneheptadecanoate has a molecular weight of 868.21 g/mol, XLogP of 10.56, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,17-hentriacontafluoro-2-methylideneheptadecanoate is sourced from PubChem (CID 19899316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).