1-O-pentadecyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate

C27H39F5O4 — CID 91710746

IUPAC1-O-pentadecyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)CCC(=O)OC(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C27H39F5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-35-20(33)16-17-21(34)36-19(2)22-23(28)25(30)27(32)26(31)24(22)29/h19H,3-18H2,1-2H3
InChIKeySSUQQHXINOOALQ-UHFFFAOYSA-N
MW522.60 g/mol
LogP8.40
Rot. Bonds19

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

1-O-pentadecyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate (PubChem CID 91710746) has the molecular formula C27H39F5O4 and a molecular weight of 522.60 g/mol. Its IUPAC name is 1-O-pentadecyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate.

Molecular Properties

Compound Name1-O-pentadecyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate
PubChem CID91710746
Molecular FormulaC27H39F5O4
Molecular Weight522.60 g/mol
Exact Mass522.28
IUPAC Name1-O-pentadecyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate
SMILESCCCCCCCCCCCCCCCOC(=O)CCC(=O)OC(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C27H39F5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-35-20(33)16-17-21(34)36-19(2)22-23(28)25(30)27(32)26(31)24(22)29/h19H,3-18H2,1-2H3
InChIKeySSUQQHXINOOALQ-UHFFFAOYSA-N
XLogP8.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 58.40
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'}

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Related Compounds

1-O-heptyl 10-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] decanedioate
CID 91729069
1-O-ethyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate
CID 91731999
5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-hexadecyl pentanedioate
CID 91707974
4-O-(4-methylpentan-2-yl) 1-O-nonyl butanedioate
CID 91701966
1-O-nonyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] benzene-1,4-dicarboxylate
CID 91732168
1-O-nonyl 4-O-octan-4-yl butanedioate
CID 91702220
4-O-hexan-3-yl 1-O-tridecyl butanedioate
CID 91702171
4-O-hexan-3-yl 1-O-nonadecyl butanedioate
CID 91710500
4-O-heptan-3-yl 1-O-icosyl butanedioate
CID 91710535
4-O-octan-4-yl 1-O-octyl butanedioate
CID 91702128
5-O-[1-(4-fluorophenyl)ethyl] 1-O-heptyl pentanedioate
CID 91711814
dihexadecyl butanedioate
CID 3572854

Frequently Asked Questions

What is the IUPAC name of 1-O-pentadecyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate?
The IUPAC name of 1-O-pentadecyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate (CID 91710746) is 1-O-pentadecyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate.
What is the SMILES notation for 1-O-pentadecyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate?
The canonical SMILES for 1-O-pentadecyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate is CCCCCCCCCCCCCCCOC(=O)CCC(=O)OC(C)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-O-pentadecyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate?
The InChIKey is SSUQQHXINOOALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F5O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-35-20(33)16-17-21(34)36-19(2)22-23(28)25(30)27(32)26(31)24(22)29/h19H,3-18H2,1-2H3.
What are the key properties of 1-O-pentadecyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate?
1-O-pentadecyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate has a molecular weight of 522.60 g/mol, XLogP of 8.40, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-pentadecyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate is sourced from PubChem (CID 91710746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).