(4-ethyl-1,1,1,2,2,3,3-heptafluorooctan-4-yl) dihydrogen phosphate

C10H16F7O4P — CID 87919185

IUPAC(4-ethyl-1,1,1,2,2,3,3-heptafluorooctan-4-yl) dihydrogen phosphate
SMILESCCCCC(CC)(OP(=O)(O)O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H16F7O4P/c1-3-5-6-7(4-2,21-22(18,19)20)8(11,12)9(13,14)10(15,16)17/h3-6H2,1-2H3,(H2,18,19,20)
InChIKeyQBGWIPXPURUGPK-UHFFFAOYSA-N
MW364.19 g/mol
LogP4.27
Rot. Bonds8

About (4-ethyl-1,1,1,2,2,3,3-heptafluorooctan-4-yl) dihydrogen phosphate

(4-ethyl-1,1,1,2,2,3,3-heptafluorooctan-4-yl) dihydrogen phosphate (PubChem CID 87919185) has the molecular formula C10H16F7O4P and a molecular weight of 364.19 g/mol. Its IUPAC name is (4-ethyl-1,1,1,2,2,3,3-heptafluorooctan-4-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(4-ethyl-1,1,1,2,2,3,3-heptafluorooctan-4-yl) dihydrogen phosphate
PubChem CID87919185
Molecular FormulaC10H16F7O4P
Molecular Weight364.19 g/mol
Exact Mass364.07
IUPAC Name(4-ethyl-1,1,1,2,2,3,3-heptafluorooctan-4-yl) dihydrogen phosphate
SMILESCCCCC(CC)(OP(=O)(O)O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H16F7O4P/c1-3-5-6-7(4-2,21-22(18,19)20)8(11,12)9(13,14)10(15,16)17/h3-6H2,1-2H3,(H2,18,19,20)
InChIKeyQBGWIPXPURUGPK-UHFFFAOYSA-N
XLogP4.27
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methylheptan-3-yl dihydrogen phosphate
CID 152563174
(11,12-didecyl-12-phosphonooxydocosan-11-yl)-trimethylazanium
CID 23181608
(3,3-difluoro-2-oxoheptyl) dihydrogen phosphate
CID 175397568
5-hydroxytridecan-5-yl dihydrogen phosphate
CID 141376782
1-fluorooctane;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;phosphoric acid
CID 175293691
(1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentan-3-yl) dihydrogen phosphate
CID 87463098
[2,2,3,3,3-pentafluoro-1,1-bis(trimethylsilyl)propyl] dihydrogen phosphate
CID 87637334
1,1,1,2,2,3,3,4,4-nonafluorooctane
CID 22002951
1,1,1,2,2,3,3-heptafluoro-4-methyloctan-4-ol
CID 154267693
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
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorotetradecane
CID 22002799
[1,1,1,2,2,4,4,5,5,5-decafluoro-3-(trifluoromethyl)pentan-3-yl] dihydrogen phosphate
CID 87127911

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-1,1,1,2,2,3,3-heptafluorooctan-4-yl) dihydrogen phosphate?
The IUPAC name of (4-ethyl-1,1,1,2,2,3,3-heptafluorooctan-4-yl) dihydrogen phosphate (CID 87919185) is (4-ethyl-1,1,1,2,2,3,3-heptafluorooctan-4-yl) dihydrogen phosphate.
What is the SMILES notation for (4-ethyl-1,1,1,2,2,3,3-heptafluorooctan-4-yl) dihydrogen phosphate?
The canonical SMILES for (4-ethyl-1,1,1,2,2,3,3-heptafluorooctan-4-yl) dihydrogen phosphate is CCCCC(CC)(OP(=O)(O)O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (4-ethyl-1,1,1,2,2,3,3-heptafluorooctan-4-yl) dihydrogen phosphate?
The InChIKey is QBGWIPXPURUGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F7O4P/c1-3-5-6-7(4-2,21-22(18,19)20)8(11,12)9(13,14)10(15,16)17/h3-6H2,1-2H3,(H2,18,19,20).
What are the key properties of (4-ethyl-1,1,1,2,2,3,3-heptafluorooctan-4-yl) dihydrogen phosphate?
(4-ethyl-1,1,1,2,2,3,3-heptafluorooctan-4-yl) dihydrogen phosphate has a molecular weight of 364.19 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-1,1,1,2,2,3,3-heptafluorooctan-4-yl) dihydrogen phosphate is sourced from PubChem (CID 87919185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).