butyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl phosphate

C12H13F13O4P- — CID 102398895

IUPACbutyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl phosphate
SMILESCCCCOP(=O)([O-])OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H14F13O4P/c1-2-3-5-28-30(26,27)29-6-4-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h2-6H2,1H3,(H,26,27)/p-1
InChIKeyBMLJKHCOQFDGHD-UHFFFAOYSA-M
MW499.18 g/mol
LogP5.42
Rot. Bonds12

About butyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl phosphate

butyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl phosphate (PubChem CID 102398895) has the molecular formula C12H13F13O4P- and a molecular weight of 499.18 g/mol. Its IUPAC name is butyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl phosphate.

Molecular Properties

Compound Namebutyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl phosphate
PubChem CID102398895
Molecular FormulaC12H13F13O4P-
Molecular Weight499.18 g/mol
Exact Mass499.03
IUPAC Namebutyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl phosphate
SMILESCCCCOP(=O)([O-])OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H14F13O4P/c1-2-3-5-28-30(26,27)29-6-4-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h2-6H2,1H3,(H,26,27)/p-1
InChIKeyBMLJKHCOQFDGHD-UHFFFAOYSA-M
XLogP5.42
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.18
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl octyl phosphate
CID 23236693
3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl phosphate
CID 138394217
dodecyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl hydrogen phosphate
CID 101337544
magnesium dibutyl phosphate
CID 21400580
bis[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decyl] phosphate;bis(2-hydroxyethyl)azanium
CID 138394908
butyl propyl phosphate;nickel
CID 88805143
dibutyl phosphate;tetramethylphosphanium
CID 87474476
calcium bis(dihexyl phosphate)
CID 159957382
azane;bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tritriacontafluorooctadecyl) hydrogen phosphate
CID 170846542
azane;3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl dihydrogen phosphate
CID 170848590
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorotetradecane
CID 22002799
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl methyl hydrogen phosphate
CID 177125233

Frequently Asked Questions

What is the IUPAC name of butyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl phosphate?
The IUPAC name of butyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl phosphate (CID 102398895) is butyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl phosphate.
What is the SMILES notation for butyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl phosphate?
The canonical SMILES for butyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl phosphate is CCCCOP(=O)([O-])OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of butyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl phosphate?
The InChIKey is BMLJKHCOQFDGHD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14F13O4P/c1-2-3-5-28-30(26,27)29-6-4-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h2-6H2,1H3,(H,26,27)/p-1.
What are the key properties of butyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl phosphate?
butyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl phosphate has a molecular weight of 499.18 g/mol, XLogP of 5.42, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl phosphate is sourced from PubChem (CID 102398895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).