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

C31H47F5O4 — CID 91743947

IUPAC10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 1-O-tetradecyl decanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C31H47F5O4/c1-2-3-4-5-6-7-8-9-10-13-16-19-22-39-25(37)20-17-14-11-12-15-18-21-26(38)40-23-24-27(32)29(34)31(36)30(35)28(24)33/h2-23H2,1H3
InChIKeyLLZLRACQBUCWMU-UHFFFAOYSA-N
MW578.70 g/mol
LogP9.79
Rot. Bonds24

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

10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 1-O-tetradecyl decanedioate (PubChem CID 91743947) has the molecular formula C31H47F5O4 and a molecular weight of 578.70 g/mol. Its IUPAC name is 10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 1-O-tetradecyl decanedioate.

Molecular Properties

Compound Name10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 1-O-tetradecyl decanedioate
PubChem CID91743947
Molecular FormulaC31H47F5O4
Molecular Weight578.70 g/mol
Exact Mass578.34
IUPAC Name10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 1-O-tetradecyl decanedioate
SMILESCCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C31H47F5O4/c1-2-3-4-5-6-7-8-9-10-13-16-19-22-39-25(37)20-17-14-11-12-15-18-21-26(38)40-23-24-27(32)29(34)31(36)30(35)28(24)33/h2-23H2,1H3
InChIKeyLLZLRACQBUCWMU-UHFFFAOYSA-N
XLogP9.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 59.79
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-[(2,3,4,5,6-pentafluorophenyl)methyl] decanedioate
CID 91727752
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 10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 1-O-tetradecyl decanedioate?
The IUPAC name of 10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 1-O-tetradecyl decanedioate (CID 91743947) is 10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 1-O-tetradecyl decanedioate.
What is the SMILES notation for 10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 1-O-tetradecyl decanedioate?
The canonical SMILES for 10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 1-O-tetradecyl decanedioate is CCCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 1-O-tetradecyl decanedioate?
The InChIKey is LLZLRACQBUCWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47F5O4/c1-2-3-4-5-6-7-8-9-10-13-16-19-22-39-25(37)20-17-14-11-12-15-18-21-26(38)40-23-24-27(32)29(34)31(36)30(35)28(24)33/h2-23H2,1H3.
What are the key properties of 10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 1-O-tetradecyl decanedioate?
10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 1-O-tetradecyl decanedioate has a molecular weight of 578.70 g/mol, XLogP of 9.79, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 1-O-tetradecyl decanedioate is sourced from PubChem (CID 91743947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).