1-O-heptyl 4-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] butanedioate

C19H23F5O5 — CID 91738049

IUPAC1-O-heptyl 4-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] butanedioate
SMILESCCCCCCCOC(=O)CCC(=O)OCCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H23F5O5/c1-2-3-4-5-6-9-27-12(25)7-8-13(26)28-10-11-29-19-17(23)15(21)14(20)16(22)18(19)24/h2-11H2,1H3
InChIKeyGRBLFPIZQGOTEG-UHFFFAOYSA-N
MW426.38 g/mol
LogP4.60
Rot. Bonds13

About 1-O-heptyl 4-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] butanedioate

1-O-heptyl 4-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] butanedioate (PubChem CID 91738049) has the molecular formula C19H23F5O5 and a molecular weight of 426.38 g/mol. Its IUPAC name is 1-O-heptyl 4-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] butanedioate.

Molecular Properties

Compound Name1-O-heptyl 4-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] butanedioate
PubChem CID91738049
Molecular FormulaC19H23F5O5
Molecular Weight426.38 g/mol
Exact Mass426.15
IUPAC Name1-O-heptyl 4-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] butanedioate
SMILESCCCCCCCOC(=O)CCC(=O)OCCOc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H23F5O5/c1-2-3-4-5-6-9-27-12(25)7-8-13(26)28-10-11-29-19-17(23)15(21)14(20)16(22)18(19)24/h2-11H2,1H3
InChIKeyGRBLFPIZQGOTEG-UHFFFAOYSA-N
XLogP4.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

5-O-(2,3,4,5,6-pentafluorophenyl) 1-O-tridecyl pentanedioate
CID 91705769
1-O-dodecyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
CID 91729627
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
pentadecyl butanoate
CID 560582
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
4-O-(2-methoxyethyl) 1-O-tetradecyl butanedioate
CID 91694095
butane;dodecyl butanoate
CID 91569021
pentyl butanoate
CID 10890
10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 1-O-tetradecyl decanedioate
CID 91743947
1-O-heptyl 10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] decanedioate
CID 91727752

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 4-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] butanedioate?
The IUPAC name of 1-O-heptyl 4-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] butanedioate (CID 91738049) is 1-O-heptyl 4-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] butanedioate.
What is the SMILES notation for 1-O-heptyl 4-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] butanedioate?
The canonical SMILES for 1-O-heptyl 4-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] butanedioate is CCCCCCCOC(=O)CCC(=O)OCCOc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-O-heptyl 4-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] butanedioate?
The InChIKey is GRBLFPIZQGOTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F5O5/c1-2-3-4-5-6-9-27-12(25)7-8-13(26)28-10-11-29-19-17(23)15(21)14(20)16(22)18(19)24/h2-11H2,1H3.
What are the key properties of 1-O-heptyl 4-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] butanedioate?
1-O-heptyl 4-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] butanedioate has a molecular weight of 426.38 g/mol, XLogP of 4.60, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 4-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] butanedioate is sourced from PubChem (CID 91738049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).