2-[(2,3,4,5,6-pentafluorophenoxy)methyl]-1,1-di(propan-2-yloxy)decan-1-ol

C23H35F5O4 — CID 150391671

IUPAC2-[(2,3,4,5,6-pentafluorophenoxy)methyl]-1,1-di(propan-2-yloxy)decan-1-ol
SMILESCCCCCCCCC(COc1c(F)c(F)c(F)c(F)c1F)C(O)(OC(C)C)OC(C)C
InChIInChI=1S/C23H35F5O4/c1-6-7-8-9-10-11-12-16(23(29,31-14(2)3)32-15(4)5)13-30-22-20(27)18(25)17(24)19(26)21(22)28/h14-16,29H,6-13H2,1-5H3
InChIKeyHBVLHCKQVVEDLI-UHFFFAOYSA-N
MW470.52 g/mol
LogP6.62
Rot. Bonds15

About 2-[(2,3,4,5,6-pentafluorophenoxy)methyl]-1,1-di(propan-2-yloxy)decan-1-ol

2-[(2,3,4,5,6-pentafluorophenoxy)methyl]-1,1-di(propan-2-yloxy)decan-1-ol (PubChem CID 150391671) has the molecular formula C23H35F5O4 and a molecular weight of 470.52 g/mol. Its IUPAC name is 2-[(2,3,4,5,6-pentafluorophenoxy)methyl]-1,1-di(propan-2-yloxy)decan-1-ol.

Molecular Properties

Compound Name2-[(2,3,4,5,6-pentafluorophenoxy)methyl]-1,1-di(propan-2-yloxy)decan-1-ol
PubChem CID150391671
Molecular FormulaC23H35F5O4
Molecular Weight470.52 g/mol
Exact Mass470.25
IUPAC Name2-[(2,3,4,5,6-pentafluorophenoxy)methyl]-1,1-di(propan-2-yloxy)decan-1-ol
SMILESCCCCCCCCC(COc1c(F)c(F)c(F)c(F)c1F)C(O)(OC(C)C)OC(C)C
InChIInChI=1S/C23H35F5O4/c1-6-7-8-9-10-11-12-16(23(29,31-14(2)3)32-15(4)5)13-30-22-20(27)18(25)17(24)19(26)21(22)28/h14-16,29H,6-13H2,1-5H3
InChIKeyHBVLHCKQVVEDLI-UHFFFAOYSA-N
XLogP6.62
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.52
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4,5,6-pentafluorophenoxy)methyl]-1,1-di(propan-2-yloxy)decan-1-ol?
The IUPAC name of 2-[(2,3,4,5,6-pentafluorophenoxy)methyl]-1,1-di(propan-2-yloxy)decan-1-ol (CID 150391671) is 2-[(2,3,4,5,6-pentafluorophenoxy)methyl]-1,1-di(propan-2-yloxy)decan-1-ol.
What is the SMILES notation for 2-[(2,3,4,5,6-pentafluorophenoxy)methyl]-1,1-di(propan-2-yloxy)decan-1-ol?
The canonical SMILES for 2-[(2,3,4,5,6-pentafluorophenoxy)methyl]-1,1-di(propan-2-yloxy)decan-1-ol is CCCCCCCCC(COc1c(F)c(F)c(F)c(F)c1F)C(O)(OC(C)C)OC(C)C.
What is the InChIKey of 2-[(2,3,4,5,6-pentafluorophenoxy)methyl]-1,1-di(propan-2-yloxy)decan-1-ol?
The InChIKey is HBVLHCKQVVEDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F5O4/c1-6-7-8-9-10-11-12-16(23(29,31-14(2)3)32-15(4)5)13-30-22-20(27)18(25)17(24)19(26)21(22)28/h14-16,29H,6-13H2,1-5H3.
What are the key properties of 2-[(2,3,4,5,6-pentafluorophenoxy)methyl]-1,1-di(propan-2-yloxy)decan-1-ol?
2-[(2,3,4,5,6-pentafluorophenoxy)methyl]-1,1-di(propan-2-yloxy)decan-1-ol has a molecular weight of 470.52 g/mol, XLogP of 6.62, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4,5,6-pentafluorophenoxy)methyl]-1,1-di(propan-2-yloxy)decan-1-ol is sourced from PubChem (CID 150391671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).