1-O-nonyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate

C21H27F5O4 — CID 91727442

IUPAC1-O-nonyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate
SMILESCCCCCCCCCOC(=O)C(C)(C)C(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H27F5O4/c1-4-5-6-7-8-9-10-11-29-19(27)21(2,3)20(28)30-12-13-14(22)16(24)18(26)17(25)15(13)23/h4-12H2,1-3H3
InChIKeyVARRYBFHIMBLEW-UHFFFAOYSA-N
MW438.43 g/mol
LogP5.75
Rot. Bonds12

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

1-O-nonyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate (PubChem CID 91727442) has the molecular formula C21H27F5O4 and a molecular weight of 438.43 g/mol. Its IUPAC name is 1-O-nonyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-nonyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate
PubChem CID91727442
Molecular FormulaC21H27F5O4
Molecular Weight438.43 g/mol
Exact Mass438.18
IUPAC Name1-O-nonyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate
SMILESCCCCCCCCCOC(=O)C(C)(C)C(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H27F5O4/c1-4-5-6-7-8-9-10-11-29-19(27)21(2,3)20(28)30-12-13-14(22)16(24)18(26)17(25)15(13)23/h4-12H2,1-3H3
InChIKeyVARRYBFHIMBLEW-UHFFFAOYSA-N
XLogP5.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.43
LogP ≤ 55.75
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-decyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-diethylpropanedioate
CID 91727718
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-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
CID 91714576
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-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199

Frequently Asked Questions

What is the IUPAC name of 1-O-nonyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-nonyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate (CID 91727442) is 1-O-nonyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-nonyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-nonyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate is CCCCCCCCCOC(=O)C(C)(C)C(=O)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-O-nonyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate?
The InChIKey is VARRYBFHIMBLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F5O4/c1-4-5-6-7-8-9-10-11-29-19(27)21(2,3)20(28)30-12-13-14(22)16(24)18(26)17(25)15(13)23/h4-12H2,1-3H3.
What are the key properties of 1-O-nonyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate?
1-O-nonyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate has a molecular weight of 438.43 g/mol, XLogP of 5.75, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-nonyl 3-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 2,2-dimethylpropanedioate is sourced from PubChem (CID 91727442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).