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

C21H31F5O4 — CID 150921908

IUPAC1,1-diethoxy-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decan-1-ol
SMILESCCCCCCCCC(COc1c(F)c(F)c(F)c(F)c1F)C(O)(OCC)OCC
InChIInChI=1S/C21H31F5O4/c1-4-7-8-9-10-11-12-14(21(27,29-5-2)30-6-3)13-28-20-18(25)16(23)15(22)17(24)19(20)26/h14,27H,4-13H2,1-3H3
InChIKeyLEEWQARVOGVKSV-UHFFFAOYSA-N
MW442.47 g/mol
LogP5.85
Rot. Bonds15

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

1,1-diethoxy-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decan-1-ol (PubChem CID 150921908) has the molecular formula C21H31F5O4 and a molecular weight of 442.47 g/mol. Its IUPAC name is 1,1-diethoxy-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decan-1-ol.

Molecular Properties

Compound Name1,1-diethoxy-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decan-1-ol
PubChem CID150921908
Molecular FormulaC21H31F5O4
Molecular Weight442.47 g/mol
Exact Mass442.21
IUPAC Name1,1-diethoxy-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decan-1-ol
SMILESCCCCCCCCC(COc1c(F)c(F)c(F)c(F)c1F)C(O)(OCC)OCC
InChIInChI=1S/C21H31F5O4/c1-4-7-8-9-10-11-12-14(21(27,29-5-2)30-6-3)13-28-20-18(25)16(23)15(22)17(24)19(20)26/h14,27H,4-13H2,1-3H3
InChIKeyLEEWQARVOGVKSV-UHFFFAOYSA-N
XLogP5.85
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 55.85
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 1,1-diethoxy-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decan-1-ol?
The IUPAC name of 1,1-diethoxy-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decan-1-ol (CID 150921908) is 1,1-diethoxy-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decan-1-ol.
What is the SMILES notation for 1,1-diethoxy-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decan-1-ol?
The canonical SMILES for 1,1-diethoxy-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decan-1-ol is CCCCCCCCC(COc1c(F)c(F)c(F)c(F)c1F)C(O)(OCC)OCC.
What is the InChIKey of 1,1-diethoxy-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decan-1-ol?
The InChIKey is LEEWQARVOGVKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F5O4/c1-4-7-8-9-10-11-12-14(21(27,29-5-2)30-6-3)13-28-20-18(25)16(23)15(22)17(24)19(20)26/h14,27H,4-13H2,1-3H3.
What are the key properties of 1,1-diethoxy-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decan-1-ol?
1,1-diethoxy-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decan-1-ol has a molecular weight of 442.47 g/mol, XLogP of 5.85, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxy-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]decan-1-ol is sourced from PubChem (CID 150921908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).