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

C24H33F5O4 — CID 91727752

IUPAC1-O-heptyl 10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] decanedioate
SMILESCCCCCCCOC(=O)CCCCCCCCC(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H33F5O4/c1-2-3-4-9-12-15-32-18(30)13-10-7-5-6-8-11-14-19(31)33-16-17-20(25)22(27)24(29)23(28)21(17)26/h2-16H2,1H3
InChIKeyLAIWYMFLGYQFJR-UHFFFAOYSA-N
MW480.51 g/mol
LogP7.06
Rot. Bonds17

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

1-O-heptyl 10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] decanedioate (PubChem CID 91727752) has the molecular formula C24H33F5O4 and a molecular weight of 480.51 g/mol. Its IUPAC name is 1-O-heptyl 10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] decanedioate.

Molecular Properties

Compound Name1-O-heptyl 10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] decanedioate
PubChem CID91727752
Molecular FormulaC24H33F5O4
Molecular Weight480.51 g/mol
Exact Mass480.23
IUPAC Name1-O-heptyl 10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] decanedioate
SMILESCCCCCCCOC(=O)CCCCCCCCC(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H33F5O4/c1-2-3-4-9-12-15-32-18(30)13-10-7-5-6-8-11-14-19(31)33-16-17-20(25)22(27)24(29)23(28)21(17)26/h2-16H2,1H3
InChIKeyLAIWYMFLGYQFJR-UHFFFAOYSA-N
XLogP7.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.51
LogP ≤ 57.06
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

10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 1-O-tetradecyl decanedioate
CID 91743947
1-O-heptyl 5-O-[(2,3,4,5,6-pentafluorophenyl)methyl] pentanedioate
CID 91727539
bis[(2,3,4,5,6-pentafluorophenyl)methyl] heptanedioate
CID 91727560
1-O-nonyl 10-O-[(2,3,6-trifluorophenyl)methyl] decanedioate
CID 91719171
1-O-dodecyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
CID 91729627
pentacosyl octadecanoate
CID 3085781
1-O-heptyl 10-O-hexadecyl decanedioate
CID 91729407
dioctyl tridecanedioate
CID 54130033
18-pentadecanoyloxyoctadecyl pentadecanoate
CID 170848245
dihexyl octanedioate
CID 524365
6-O-hexadecyl 1-O-octyl hexanedioate
CID 19751184
nonadecyl hexatriacontanoate
CID 168953130

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] decanedioate?
The IUPAC name of 1-O-heptyl 10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] decanedioate (CID 91727752) is 1-O-heptyl 10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] decanedioate.
What is the SMILES notation for 1-O-heptyl 10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] decanedioate?
The canonical SMILES for 1-O-heptyl 10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] decanedioate is CCCCCCCOC(=O)CCCCCCCCC(=O)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-O-heptyl 10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] decanedioate?
The InChIKey is LAIWYMFLGYQFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F5O4/c1-2-3-4-9-12-15-32-18(30)13-10-7-5-6-8-11-14-19(31)33-16-17-20(25)22(27)24(29)23(28)21(17)26/h2-16H2,1H3.
What are the key properties of 1-O-heptyl 10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] decanedioate?
1-O-heptyl 10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] decanedioate has a molecular weight of 480.51 g/mol, XLogP of 7.06, 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-[(2,3,4,5,6-pentafluorophenyl)methyl] decanedioate is sourced from PubChem (CID 91727752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).