diethyl 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 140934927

IUPACdiethyl 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=CC(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
InChIKeyXAXWPGNCFHVCDO-UHFFFAOYSA-N
MW840.29 g/mol
LogP11.07
Rot. Bonds20

About diethyl 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 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 140934927) has the molecular formula C21H18F25O4P and a molecular weight of 840.29 g/mol. Its IUPAC name is diethyl 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 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 CID140934927
Molecular FormulaC21H18F25O4P
Molecular Weight840.29 g/mol
Exact Mass840.05
IUPAC Namediethyl 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=CC(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
InChIKeyXAXWPGNCFHVCDO-UHFFFAOYSA-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 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 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 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 140934927) is diethyl 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 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 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=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of diethyl 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-UHFFFAOYSA-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.
What are the key properties of diethyl 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 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 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 140934927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).