1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-phosphanyloxyoctanoate

C18H22F15O3P — CID 19783857

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-phosphanyloxyoctanoate
SMILESCCCCCCC(OP)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CC
InChIInChI=1S/C18H22F15O3P/c1-3-5-6-7-8-9(36-37)11(34)35-18(32,33)17(30,31)16(28,29)15(26,27)14(24,25)13(22,23)12(20,21)10(19)4-2/h9-10H,3-8,37H2,1-2H3
InChIKeyWHUGFWITHCJPTM-UHFFFAOYSA-N
MW602.32 g/mol
LogP7.83
Rot. Bonds16

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-phosphanyloxyoctanoate

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-phosphanyloxyoctanoate (PubChem CID 19783857) has the molecular formula C18H22F15O3P and a molecular weight of 602.32 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-phosphanyloxyoctanoate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-phosphanyloxyoctanoate
PubChem CID19783857
Molecular FormulaC18H22F15O3P
Molecular Weight602.32 g/mol
Exact Mass602.11
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-phosphanyloxyoctanoate
SMILESCCCCCCC(OP)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CC
InChIInChI=1S/C18H22F15O3P/c1-3-5-6-7-8-9(36-37)11(34)35-18(32,33)17(30,31)16(28,29)15(26,27)14(24,25)13(22,23)12(20,21)10(19)4-2/h9-10H,3-8,37H2,1-2H3
InChIKeyWHUGFWITHCJPTM-UHFFFAOYSA-N
XLogP7.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.32
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-phosphanyloxyoctanoate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-phosphanyloxyoctanoate (CID 19783857) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-phosphanyloxyoctanoate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-phosphanyloxyoctanoate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-phosphanyloxyoctanoate is CCCCCCC(OP)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)CC.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-phosphanyloxyoctanoate?
The InChIKey is WHUGFWITHCJPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F15O3P/c1-3-5-6-7-8-9(36-37)11(34)35-18(32,33)17(30,31)16(28,29)15(26,27)14(24,25)13(22,23)12(20,21)10(19)4-2/h9-10H,3-8,37H2,1-2H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-phosphanyloxyoctanoate?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-phosphanyloxyoctanoate has a molecular weight of 602.32 g/mol, XLogP of 7.83, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorodecyl 2-phosphanyloxyoctanoate is sourced from PubChem (CID 19783857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).