1-O-heptyl 10-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] decanedioate

C25H35F5O4 — CID 91729069

IUPAC1-O-heptyl 10-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] decanedioate
SMILESCCCCCCCOC(=O)CCCCCCCCC(=O)OC(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H35F5O4/c1-3-4-5-10-13-16-33-18(31)14-11-8-6-7-9-12-15-19(32)34-17(2)20-21(26)23(28)25(30)24(29)22(20)27/h17H,3-16H2,1-2H3
InChIKeyAQGFBYBXBFQIGU-UHFFFAOYSA-N
MW494.54 g/mol
LogP7.62
Rot. Bonds17

About 1-O-heptyl 10-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] decanedioate

1-O-heptyl 10-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] decanedioate (PubChem CID 91729069) has the molecular formula C25H35F5O4 and a molecular weight of 494.54 g/mol. Its IUPAC name is 1-O-heptyl 10-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] decanedioate.

Molecular Properties

Compound Name1-O-heptyl 10-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] decanedioate
PubChem CID91729069
Molecular FormulaC25H35F5O4
Molecular Weight494.54 g/mol
Exact Mass494.25
IUPAC Name1-O-heptyl 10-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] decanedioate
SMILESCCCCCCCOC(=O)CCCCCCCCC(=O)OC(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H35F5O4/c1-3-4-5-10-13-16-33-18(31)14-11-8-6-7-9-12-15-19(32)34-17(2)20-21(26)23(28)25(30)24(29)22(20)27/h17H,3-16H2,1-2H3
InChIKeyAQGFBYBXBFQIGU-UHFFFAOYSA-N
XLogP7.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.54
LogP ≤ 57.62
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'}

Analyze 1-O-heptyl 10-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] decanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-pentadecyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate
CID 91710746
5-O-[1-(2,6-difluorophenyl)ethyl] 1-O-hexadecyl pentanedioate
CID 91707974
icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate
CID 159897779
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
hexadecyl hexadecanoate;propan-2-yl hexadecanoate
CID 160751215
1-O-dodecyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
CID 91729627
1-O-hexadecyl 6-O-(4-methylpentan-2-yl) hexanedioate
CID 91713741
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
1-O-hexyl 7-O-(4-methylpentan-2-yl) heptanedioate
CID 91718411
1-O-ethyl 4-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] butanedioate
CID 91731999
5-O-[1-(4-fluorophenyl)ethyl] 1-O-heptyl pentanedioate
CID 91711814

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 10-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] decanedioate?
The IUPAC name of 1-O-heptyl 10-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] decanedioate (CID 91729069) is 1-O-heptyl 10-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] decanedioate.
What is the SMILES notation for 1-O-heptyl 10-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] decanedioate?
The canonical SMILES for 1-O-heptyl 10-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] decanedioate is CCCCCCCOC(=O)CCCCCCCCC(=O)OC(C)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-O-heptyl 10-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] decanedioate?
The InChIKey is AQGFBYBXBFQIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F5O4/c1-3-4-5-10-13-16-33-18(31)14-11-8-6-7-9-12-15-19(32)34-17(2)20-21(26)23(28)25(30)24(29)22(20)27/h17H,3-16H2,1-2H3.
What are the key properties of 1-O-heptyl 10-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] decanedioate?
1-O-heptyl 10-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] decanedioate has a molecular weight of 494.54 g/mol, XLogP of 7.62, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 10-O-[1-(2,3,4,5,6-pentafluorophenyl)ethyl] decanedioate is sourced from PubChem (CID 91729069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).