1-O-dodecyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate

C28H41F5O4 — CID 91729627

IUPAC1-O-dodecyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C28H41F5O4/c1-2-3-4-5-6-7-8-11-14-17-20-36-21(34)18-15-12-9-10-13-16-19-22(35)37-28-26(32)24(30)23(29)25(31)27(28)33/h2-20H2,1H3
InChIKeyUBZNGALJNXLVKQ-UHFFFAOYSA-N
MW536.62 g/mol
LogP8.87
Rot. Bonds21

About 1-O-dodecyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate

1-O-dodecyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate (PubChem CID 91729627) has the molecular formula C28H41F5O4 and a molecular weight of 536.62 g/mol. Its IUPAC name is 1-O-dodecyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate.

Molecular Properties

Compound Name1-O-dodecyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
PubChem CID91729627
Molecular FormulaC28H41F5O4
Molecular Weight536.62 g/mol
Exact Mass536.29
IUPAC Name1-O-dodecyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C28H41F5O4/c1-2-3-4-5-6-7-8-11-14-17-20-36-21(34)18-15-12-9-10-13-16-19-22(35)37-28-26(32)24(30)23(29)25(31)27(28)33/h2-20H2,1H3
InChIKeyUBZNGALJNXLVKQ-UHFFFAOYSA-N
XLogP8.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 58.87
H-Bond Donors ≤ 50
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-O-(2,3,4,5,6-pentafluorophenyl) 1-O-tridecyl pentanedioate
CID 91705769
10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 1-O-tetradecyl decanedioate
CID 91743947
1-O-heptyl 4-O-[2-(2,3,4,5,6-pentafluorophenoxy)ethyl] butanedioate
CID 91738049
1-O-heptyl 10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] decanedioate
CID 91727752
4-butanoyloxybutyl heptanoate
CID 176849500
dipentyl pentadecanedioate
CID 87116442
8-undecanoyloxyoctyl undecanoate
CID 90370349
bis(2,3,4,5,6-pentafluorophenyl) nonanedioate
CID 14938956
pentacosyl octadecanoate
CID 3085781
1-O-heptyl 10-O-hexadecyl decanedioate
CID 91729407
dioctyl tridecanedioate
CID 54130033
18-pentadecanoyloxyoctadecyl pentadecanoate
CID 170848245

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate?
The IUPAC name of 1-O-dodecyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate (CID 91729627) is 1-O-dodecyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate.
What is the SMILES notation for 1-O-dodecyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate?
The canonical SMILES for 1-O-dodecyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate is CCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-O-dodecyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate?
The InChIKey is UBZNGALJNXLVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41F5O4/c1-2-3-4-5-6-7-8-11-14-17-20-36-21(34)18-15-12-9-10-13-16-19-22(35)37-28-26(32)24(30)23(29)25(31)27(28)33/h2-20H2,1H3.
What are the key properties of 1-O-dodecyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate?
1-O-dodecyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate has a molecular weight of 536.62 g/mol, XLogP of 8.87, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate is sourced from PubChem (CID 91729627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).