1-O-decyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-diethylpropanedioate

C24H33F5O4 — CID 91727718

IUPAC1-O-decyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-diethylpropanedioate
SMILESCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H33F5O4/c1-4-7-8-9-10-11-12-13-14-32-22(30)24(5-2,6-3)23(31)33-15-16-17(25)19(27)21(29)20(28)18(16)26/h4-15H2,1-3H3
InChIKeyIHORQARQPXXXSU-UHFFFAOYSA-N
MW480.51 g/mol
LogP6.92
Rot. Bonds15

About 1-O-decyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-diethylpropanedioate

1-O-decyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-diethylpropanedioate (PubChem CID 91727718) has the molecular formula C24H33F5O4 and a molecular weight of 480.51 g/mol. Its IUPAC name is 1-O-decyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-decyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-diethylpropanedioate
PubChem CID91727718
Molecular FormulaC24H33F5O4
Molecular Weight480.51 g/mol
Exact Mass480.23
IUPAC Name1-O-decyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-diethylpropanedioate
SMILESCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H33F5O4/c1-4-7-8-9-10-11-12-13-14-32-22(30)24(5-2,6-3)23(31)33-15-16-17(25)19(27)21(29)20(28)18(16)26/h4-15H2,1-3H3
InChIKeyIHORQARQPXXXSU-UHFFFAOYSA-N
XLogP6.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.51
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-heptadecyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate
CID 91727679
1-O-nonyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate
CID 91727442
1-O-dodecyl 3-O-nonyl 2,2-diethylpropanedioate
CID 91707327
dioctyl 2,2-diethylpropanedioate
CID 22468237
1-O-decyl 3-O-octyl 2,2-diethylpropanedioate
CID 91707351
1-O-pentadecyl 3-O-undecyl 2,2-diethylpropanedioate
CID 91707362
1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate
CID 91706134
(2,3,4,5,6-pentafluorophenyl)methyl 2-carbonochloridoyl-2-ethylbutanoate
CID 91727704
10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 1-O-tetradecyl decanedioate
CID 91743947
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
2-ethyl-2-hexadecoxycarbonylbutanoic acid
CID 54202097

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-diethylpropanedioate?
The IUPAC name of 1-O-decyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-diethylpropanedioate (CID 91727718) is 1-O-decyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-decyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-decyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-diethylpropanedioate is CCCCCCCCCCOC(=O)C(CC)(CC)C(=O)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-O-decyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-diethylpropanedioate?
The InChIKey is IHORQARQPXXXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F5O4/c1-4-7-8-9-10-11-12-13-14-32-22(30)24(5-2,6-3)23(31)33-15-16-17(25)19(27)21(29)20(28)18(16)26/h4-15H2,1-3H3.
What are the key properties of 1-O-decyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-diethylpropanedioate?
1-O-decyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-diethylpropanedioate has a molecular weight of 480.51 g/mol, XLogP of 6.92, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-diethylpropanedioate is sourced from PubChem (CID 91727718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).