diethyl [(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate

C21H18F25O4P — CID 135361274

IUPACdiethyl [(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate
SMILESCCOP(=O)(OCC)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H18F25O4P/c1-3-48-51(47,49-4-2)50-9-5-6-10(22,23)13(28,29)16(34,35)17(36,37)14(30,31)11(24,25)7-8-12(26,27)15(32,33)18(38,39)19(40,41)20(42,43)21(44,45)46/h7-8H,3-6,9H2,1-2H3/b8-7+
InChIKeyXAXWPGNCFHVCDO-BQYQJAHWSA-N
MW840.29 g/mol
LogP11.07
Rot. Bonds20

About diethyl [(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate

diethyl [(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate (PubChem CID 135361274) has the molecular formula C21H18F25O4P and a molecular weight of 840.29 g/mol. Its IUPAC name is diethyl [(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate.

Molecular Properties

Compound Namediethyl [(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate
PubChem CID135361274
Molecular FormulaC21H18F25O4P
Molecular Weight840.29 g/mol
Exact Mass840.05
IUPAC Namediethyl [(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate
SMILESCCOP(=O)(OCC)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H18F25O4P/c1-3-48-51(47,49-4-2)50-9-5-6-10(22,23)13(28,29)16(34,35)17(36,37)14(30,31)11(24,25)7-8-12(26,27)15(32,33)18(38,39)19(40,41)20(42,43)21(44,45)46/h7-8H,3-6,9H2,1-2H3/b8-7+
InChIKeyXAXWPGNCFHVCDO-BQYQJAHWSA-N
XLogP11.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.29
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze diethyl [(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl [(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate?
The IUPAC name of diethyl [(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate (CID 135361274) is diethyl [(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate.
What is the SMILES notation for diethyl [(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate?
The canonical SMILES for diethyl [(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate is CCOP(=O)(OCC)OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of diethyl [(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate?
The InChIKey is XAXWPGNCFHVCDO-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H18F25O4P/c1-3-48-51(47,49-4-2)50-9-5-6-10(22,23)13(28,29)16(34,35)17(36,37)14(30,31)11(24,25)7-8-12(26,27)15(32,33)18(38,39)19(40,41)20(42,43)21(44,45)46/h7-8H,3-6,9H2,1-2H3/b8-7+.
What are the key properties of diethyl [(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate?
diethyl [(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate has a molecular weight of 840.29 g/mol, XLogP of 11.07, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [(E)-4,4,5,5,6,6,7,7,8,8,9,9,12,12,13,13,14,14,15,15,16,16,17,17,17-pentacosafluoroheptadec-10-enyl] phosphate is sourced from PubChem (CID 135361274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).