ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate

C19H7F29O2 — CID 19899315

IUPACethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate
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)F
InChIInChI=1S/C19H7F29O2/c1-3-50-5(49)4(2)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)13(34,35)14(36,37)15(38,39)16(40,41)17(42,43)18(44,45)19(46,47)48/h2-3H2,1H3
InChIKeyNJYGPDIZPIDXFV-UHFFFAOYSA-N
MW818.20 g/mol
LogP9.93
Rot. Bonds15

About ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate

ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate (PubChem CID 19899315) has the molecular formula C19H7F29O2 and a molecular weight of 818.20 g/mol. Its IUPAC name is ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate.

Molecular Properties

Compound Nameethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate
PubChem CID19899315
Molecular FormulaC19H7F29O2
Molecular Weight818.20 g/mol
Exact Mass818.00
IUPAC Nameethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate
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)F
InChIInChI=1S/C19H7F29O2/c1-3-50-5(49)4(2)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)13(34,35)14(36,37)15(38,39)16(40,41)17(42,43)18(44,45)19(46,47)48/h2-3H2,1H3
InChIKeyNJYGPDIZPIDXFV-UHFFFAOYSA-N
XLogP9.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.20
LogP ≤ 59.93
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 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate?
The IUPAC name of ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate (CID 19899315) is ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate.
What is the SMILES notation for ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate?
The canonical SMILES for ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate 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)F.
What is the InChIKey of ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate?
The InChIKey is NJYGPDIZPIDXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H7F29O2/c1-3-50-5(49)4(2)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)12(32,33)13(34,35)14(36,37)15(38,39)16(40,41)17(42,43)18(44,45)19(46,47)48/h2-3H2,1H3.
What are the key properties of ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate?
ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate has a molecular weight of 818.20 g/mol, XLogP of 9.93, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate is sourced from PubChem (CID 19899315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).