10-decoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane

C20H25F17O — CID 18787825

IUPAC10-decoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane
SMILESCCCCCCCCCCOCCC(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/C20H25F17O/c1-2-3-4-5-6-7-8-9-11-38-12-10-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h2-12H2,1H3
InChIKeyQPSRZKGTUJNICT-UHFFFAOYSA-N
MW604.39 g/mol
LogP9.54
Rot. Bonds18

About 10-decoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane

10-decoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane (PubChem CID 18787825) has the molecular formula C20H25F17O and a molecular weight of 604.39 g/mol. Its IUPAC name is 10-decoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane.

Molecular Properties

Compound Name10-decoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane
PubChem CID18787825
Molecular FormulaC20H25F17O
Molecular Weight604.39 g/mol
Exact Mass604.16
IUPAC Name10-decoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane
SMILESCCCCCCCCCCOCCC(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/C20H25F17O/c1-2-3-4-5-6-7-8-9-11-38-12-10-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h2-12H2,1H3
InChIKeyQPSRZKGTUJNICT-UHFFFAOYSA-N
XLogP9.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.39
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-decoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane?
The IUPAC name of 10-decoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane (CID 18787825) is 10-decoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane.
What is the SMILES notation for 10-decoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane?
The canonical SMILES for 10-decoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane is CCCCCCCCCCOCCC(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 10-decoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane?
The InChIKey is QPSRZKGTUJNICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F17O/c1-2-3-4-5-6-7-8-9-11-38-12-10-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h2-12H2,1H3.
What are the key properties of 10-decoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane?
10-decoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane has a molecular weight of 604.39 g/mol, XLogP of 9.54, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-decoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane is sourced from PubChem (CID 18787825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).