5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-hexadecyl pentanedioate

C29H46F2O4 — CID 91707974

IUPAC5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-hexadecyl pentanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OC(C)c1c(F)cccc1F
InChIInChI=1S/C29H46F2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-34-27(32)21-18-22-28(33)35-24(2)29-25(30)19-17-20-26(29)31/h17,19-20,24H,3-16,18,21-23H2,1-2H3
InChIKeyUUPBAIDEASSMDB-UHFFFAOYSA-N
MW496.68 g/mol
LogP8.76
Rot. Bonds21

About 5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-hexadecyl pentanedioate

5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-hexadecyl pentanedioate (PubChem CID 91707974) has the molecular formula C29H46F2O4 and a molecular weight of 496.68 g/mol. Its IUPAC name is 5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-hexadecyl pentanedioate.

Molecular Properties

Compound Name5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-hexadecyl pentanedioate
PubChem CID91707974
Molecular FormulaC29H46F2O4
Molecular Weight496.68 g/mol
Exact Mass496.34
IUPAC Name5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-hexadecyl pentanedioate
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OC(C)c1c(F)cccc1F
InChIInChI=1S/C29H46F2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-34-27(32)21-18-22-28(33)35-24(2)29-25(30)19-17-20-26(29)31/h17,19-20,24H,3-16,18,21-23H2,1-2H3
InChIKeyUUPBAIDEASSMDB-UHFFFAOYSA-N
XLogP8.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.68
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-O-[1-(2-fluorophenyl)ethyl] 1-O-pentyl pentanedioate
CID 91711807
1-O-heptyl 10-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] decanedioate
CID 91729069
5-O-[1-(4-fluorophenyl)ethyl] 1-O-heptyl pentanedioate
CID 91711814
1-O-pentadecyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate
CID 91710746
5-O-[1-(3-bromophenyl)ethyl] 1-O-octyl pentanedioate
CID 91709244
4-O-[1-(2,6-difluorophenyl)ethyl] 1-O-(2-methylpropyl) butanedioate
CID 91717275
6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate
CID 91713613
5-O-heptan-4-yl 1-O-octadecyl pentanedioate
CID 91707752
1-O-heptadecyl 5-O-propan-2-yl pentanedioate
CID 91705493
5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate
CID 91705818
5-O-hexan-3-yl 1-O-pentadecyl pentanedioate
CID 91707732
5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211

Frequently Asked Questions

What is the IUPAC name of 5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-hexadecyl pentanedioate?
The IUPAC name of 5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-hexadecyl pentanedioate (CID 91707974) is 5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-hexadecyl pentanedioate.
What is the SMILES notation for 5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-hexadecyl pentanedioate?
The canonical SMILES for 5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-hexadecyl pentanedioate is CCCCCCCCCCCCCCCCOC(=O)CCCC(=O)OC(C)c1c(F)cccc1F.
What is the InChIKey of 5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-hexadecyl pentanedioate?
The InChIKey is UUPBAIDEASSMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46F2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-34-27(32)21-18-22-28(33)35-24(2)29-25(30)19-17-20-26(29)31/h17,19-20,24H,3-16,18,21-23H2,1-2H3.
What are the key properties of 5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-hexadecyl pentanedioate?
5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-hexadecyl pentanedioate has a molecular weight of 496.68 g/mol, XLogP of 8.76, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-hexadecyl pentanedioate is sourced from PubChem (CID 91707974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).