1-O-(2,3,4-trifluorophenyl) 3-O-undecyl 2,2-dimethylpropanedioate

C22H31F3O4 — CID 91695711

IUPAC1-O-(2,3,4-trifluorophenyl) 3-O-undecyl 2,2-dimethylpropanedioate
SMILESCCCCCCCCCCCOC(=O)C(C)(C)C(=O)Oc1ccc(F)c(F)c1F
InChIInChI=1S/C22H31F3O4/c1-4-5-6-7-8-9-10-11-12-15-28-20(26)22(2,3)21(27)29-17-14-13-16(23)18(24)19(17)25/h13-14H,4-12,15H2,1-3H3
InChIKeyJFCKUISHCGKTSH-UHFFFAOYSA-N
MW416.48 g/mol
LogP6.11
Rot. Bonds13

About 1-O-(2,3,4-trifluorophenyl) 3-O-undecyl 2,2-dimethylpropanedioate

1-O-(2,3,4-trifluorophenyl) 3-O-undecyl 2,2-dimethylpropanedioate (PubChem CID 91695711) has the molecular formula C22H31F3O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 1-O-(2,3,4-trifluorophenyl) 3-O-undecyl 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-(2,3,4-trifluorophenyl) 3-O-undecyl 2,2-dimethylpropanedioate
PubChem CID91695711
Molecular FormulaC22H31F3O4
Molecular Weight416.48 g/mol
Exact Mass416.22
IUPAC Name1-O-(2,3,4-trifluorophenyl) 3-O-undecyl 2,2-dimethylpropanedioate
SMILESCCCCCCCCCCCOC(=O)C(C)(C)C(=O)Oc1ccc(F)c(F)c1F
InChIInChI=1S/C22H31F3O4/c1-4-5-6-7-8-9-10-11-12-15-28-20(26)22(2,3)21(27)29-17-14-13-16(23)18(24)19(17)25/h13-14H,4-12,15H2,1-3H3
InChIKeyJFCKUISHCGKTSH-UHFFFAOYSA-N
XLogP6.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 56.11
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_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-(2,3,4,5,6-pentafluorophenyl) 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91692925
1-O-pentadecyl 3-O-(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylpropanedioate
CID 91692926
1-O-nonyl 3-O-(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylpropanedioate
CID 91691533
1-O-(2,5-dichlorophenyl) 3-O-heptyl 2,2-dimethylpropanedioate
CID 91694040
1-O-(4-chlorophenyl) 3-O-hexyl 2,2-dimethylpropanedioate
CID 91694009
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
CID 91714576
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,3,4-trifluorophenyl) 3-O-undecyl 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-(2,3,4-trifluorophenyl) 3-O-undecyl 2,2-dimethylpropanedioate (CID 91695711) is 1-O-(2,3,4-trifluorophenyl) 3-O-undecyl 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-(2,3,4-trifluorophenyl) 3-O-undecyl 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-(2,3,4-trifluorophenyl) 3-O-undecyl 2,2-dimethylpropanedioate is CCCCCCCCCCCOC(=O)C(C)(C)C(=O)Oc1ccc(F)c(F)c1F.
What is the InChIKey of 1-O-(2,3,4-trifluorophenyl) 3-O-undecyl 2,2-dimethylpropanedioate?
The InChIKey is JFCKUISHCGKTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3O4/c1-4-5-6-7-8-9-10-11-12-15-28-20(26)22(2,3)21(27)29-17-14-13-16(23)18(24)19(17)25/h13-14H,4-12,15H2,1-3H3.
What are the key properties of 1-O-(2,3,4-trifluorophenyl) 3-O-undecyl 2,2-dimethylpropanedioate?
1-O-(2,3,4-trifluorophenyl) 3-O-undecyl 2,2-dimethylpropanedioate has a molecular weight of 416.48 g/mol, XLogP of 6.11, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,3,4-trifluorophenyl) 3-O-undecyl 2,2-dimethylpropanedioate is sourced from PubChem (CID 91695711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).