1-(2,3,4,5,6-pentafluorophenoxy)tridecan-4-yloxymethanediol

C20H29F5O4 — CID 151827158

IUPAC1-(2,3,4,5,6-pentafluorophenoxy)tridecan-4-yloxymethanediol
SMILESCCCCCCCCCC(CCCOc1c(F)c(F)c(F)c(F)c1F)OC(O)O
InChIInChI=1S/C20H29F5O4/c1-2-3-4-5-6-7-8-10-13(29-20(26)27)11-9-12-28-19-17(24)15(22)14(21)16(23)18(19)25/h13,20,26-27H,2-12H2,1H3
InChIKeySDWGYMITUHBKBG-UHFFFAOYSA-N
MW428.44 g/mol
LogP5.34
Rot. Bonds15

About 1-(2,3,4,5,6-pentafluorophenoxy)tridecan-4-yloxymethanediol

1-(2,3,4,5,6-pentafluorophenoxy)tridecan-4-yloxymethanediol (PubChem CID 151827158) has the molecular formula C20H29F5O4 and a molecular weight of 428.44 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentafluorophenoxy)tridecan-4-yloxymethanediol.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentafluorophenoxy)tridecan-4-yloxymethanediol
PubChem CID151827158
Molecular FormulaC20H29F5O4
Molecular Weight428.44 g/mol
Exact Mass428.20
IUPAC Name1-(2,3,4,5,6-pentafluorophenoxy)tridecan-4-yloxymethanediol
SMILESCCCCCCCCCC(CCCOc1c(F)c(F)c(F)c(F)c1F)OC(O)O
InChIInChI=1S/C20H29F5O4/c1-2-3-4-5-6-7-8-10-13(29-20(26)27)11-9-12-28-19-17(24)15(22)14(21)16(23)18(19)25/h13,20,26-27H,2-12H2,1H3
InChIKeySDWGYMITUHBKBG-UHFFFAOYSA-N
XLogP5.34
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 55.34
H-Bond Donors ≤ 52
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-(2,3,4,5,6-pentafluorophenoxy)tridecan-4-yloxymethanediol?
The IUPAC name of 1-(2,3,4,5,6-pentafluorophenoxy)tridecan-4-yloxymethanediol (CID 151827158) is 1-(2,3,4,5,6-pentafluorophenoxy)tridecan-4-yloxymethanediol.
What is the SMILES notation for 1-(2,3,4,5,6-pentafluorophenoxy)tridecan-4-yloxymethanediol?
The canonical SMILES for 1-(2,3,4,5,6-pentafluorophenoxy)tridecan-4-yloxymethanediol is CCCCCCCCCC(CCCOc1c(F)c(F)c(F)c(F)c1F)OC(O)O.
What is the InChIKey of 1-(2,3,4,5,6-pentafluorophenoxy)tridecan-4-yloxymethanediol?
The InChIKey is SDWGYMITUHBKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F5O4/c1-2-3-4-5-6-7-8-10-13(29-20(26)27)11-9-12-28-19-17(24)15(22)14(21)16(23)18(19)25/h13,20,26-27H,2-12H2,1H3.
What are the key properties of 1-(2,3,4,5,6-pentafluorophenoxy)tridecan-4-yloxymethanediol?
1-(2,3,4,5,6-pentafluorophenoxy)tridecan-4-yloxymethanediol has a molecular weight of 428.44 g/mol, XLogP of 5.34, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentafluorophenoxy)tridecan-4-yloxymethanediol is sourced from PubChem (CID 151827158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).