octadecyl 3-[3,5-ditert-butyl-4-[hydroxy(1,1,2,2,2-pentafluoroethoxy)phosphanyl]oxyphenyl]propanoate

C37H62F5O5P — CID 19889112

IUPACoctadecyl 3-[3,5-ditert-butyl-4-[hydroxy(1,1,2,2,2-pentafluoroethoxy)phosphanyl]oxyphenyl]propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(OP(O)OC(F)(F)C(F)(F)F)c(C(C)(C)C)c1
InChIInChI=1S/C37H62F5O5P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-45-32(43)25-24-29-27-30(34(2,3)4)33(31(28-29)35(5,6)7)46-48(44)47-37(41,42)36(38,39)40/h27-28,44H,8-26H2,1-7H3
InChIKeyUWKZRQRIYGHMAK-UHFFFAOYSA-N
MW712.86 g/mol
LogP12.79
Rot. Bonds24

About octadecyl 3-[3,5-ditert-butyl-4-[hydroxy(1,1,2,2,2-pentafluoroethoxy)phosphanyl]oxyphenyl]propanoate

octadecyl 3-[3,5-ditert-butyl-4-[hydroxy(1,1,2,2,2-pentafluoroethoxy)phosphanyl]oxyphenyl]propanoate (PubChem CID 19889112) has the molecular formula C37H62F5O5P and a molecular weight of 712.86 g/mol. Its IUPAC name is octadecyl 3-[3,5-ditert-butyl-4-[hydroxy(1,1,2,2,2-pentafluoroethoxy)phosphanyl]oxyphenyl]propanoate.

Molecular Properties

Compound Nameoctadecyl 3-[3,5-ditert-butyl-4-[hydroxy(1,1,2,2,2-pentafluoroethoxy)phosphanyl]oxyphenyl]propanoate
PubChem CID19889112
Molecular FormulaC37H62F5O5P
Molecular Weight712.86 g/mol
Exact Mass712.43
IUPAC Nameoctadecyl 3-[3,5-ditert-butyl-4-[hydroxy(1,1,2,2,2-pentafluoroethoxy)phosphanyl]oxyphenyl]propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(OP(O)OC(F)(F)C(F)(F)F)c(C(C)(C)C)c1
InChIInChI=1S/C37H62F5O5P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-45-32(43)25-24-29-27-30(34(2,3)4)33(31(28-29)35(5,6)7)46-48(44)47-37(41,42)36(38,39)40/h27-28,44H,8-26H2,1-7H3
InChIKeyUWKZRQRIYGHMAK-UHFFFAOYSA-N
XLogP12.79
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.86
LogP ≤ 512.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 octadecyl 3-[3,5-ditert-butyl-4-[hydroxy(1,1,2,2,2-pentafluoroethoxy)phosphanyl]oxyphenyl]propanoate?
The IUPAC name of octadecyl 3-[3,5-ditert-butyl-4-[hydroxy(1,1,2,2,2-pentafluoroethoxy)phosphanyl]oxyphenyl]propanoate (CID 19889112) is octadecyl 3-[3,5-ditert-butyl-4-[hydroxy(1,1,2,2,2-pentafluoroethoxy)phosphanyl]oxyphenyl]propanoate.
What is the SMILES notation for octadecyl 3-[3,5-ditert-butyl-4-[hydroxy(1,1,2,2,2-pentafluoroethoxy)phosphanyl]oxyphenyl]propanoate?
The canonical SMILES for octadecyl 3-[3,5-ditert-butyl-4-[hydroxy(1,1,2,2,2-pentafluoroethoxy)phosphanyl]oxyphenyl]propanoate is CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(OP(O)OC(F)(F)C(F)(F)F)c(C(C)(C)C)c1.
What is the InChIKey of octadecyl 3-[3,5-ditert-butyl-4-[hydroxy(1,1,2,2,2-pentafluoroethoxy)phosphanyl]oxyphenyl]propanoate?
The InChIKey is UWKZRQRIYGHMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H62F5O5P/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-45-32(43)25-24-29-27-30(34(2,3)4)33(31(28-29)35(5,6)7)46-48(44)47-37(41,42)36(38,39)40/h27-28,44H,8-26H2,1-7H3.
What are the key properties of octadecyl 3-[3,5-ditert-butyl-4-[hydroxy(1,1,2,2,2-pentafluoroethoxy)phosphanyl]oxyphenyl]propanoate?
octadecyl 3-[3,5-ditert-butyl-4-[hydroxy(1,1,2,2,2-pentafluoroethoxy)phosphanyl]oxyphenyl]propanoate has a molecular weight of 712.86 g/mol, XLogP of 12.79, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 3-[3,5-ditert-butyl-4-[hydroxy(1,1,2,2,2-pentafluoroethoxy)phosphanyl]oxyphenyl]propanoate is sourced from PubChem (CID 19889112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).