1-O-hexyl 3-O-(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylpropanedioate

C17H19F5O4 — CID 91691524

IUPAC1-O-hexyl 3-O-(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylpropanedioate
SMILESCCCCCCOC(=O)C(C)(C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H19F5O4/c1-4-5-6-7-8-25-15(23)17(2,3)16(24)26-14-12(21)10(19)9(18)11(20)13(14)22/h4-8H2,1-3H3
InChIKeyDDVIMLOIAVWIRB-UHFFFAOYSA-N
MW382.33 g/mol
LogP4.44
Rot. Bonds8

About 1-O-hexyl 3-O-(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylpropanedioate

1-O-hexyl 3-O-(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylpropanedioate (PubChem CID 91691524) has the molecular formula C17H19F5O4 and a molecular weight of 382.33 g/mol. Its IUPAC name is 1-O-hexyl 3-O-(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-hexyl 3-O-(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylpropanedioate
PubChem CID91691524
Molecular FormulaC17H19F5O4
Molecular Weight382.33 g/mol
Exact Mass382.12
IUPAC Name1-O-hexyl 3-O-(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylpropanedioate
SMILESCCCCCCOC(=O)C(C)(C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C17H19F5O4/c1-4-5-6-7-8-25-15(23)17(2,3)16(24)26-14-12(21)10(19)9(18)11(20)13(14)22/h4-8H2,1-3H3
InChIKeyDDVIMLOIAVWIRB-UHFFFAOYSA-N
XLogP4.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 54.44
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-hexyl 3-O-(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-hexyl 3-O-(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylpropanedioate (CID 91691524) is 1-O-hexyl 3-O-(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-hexyl 3-O-(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-hexyl 3-O-(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylpropanedioate is CCCCCCOC(=O)C(C)(C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-O-hexyl 3-O-(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylpropanedioate?
The InChIKey is DDVIMLOIAVWIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F5O4/c1-4-5-6-7-8-25-15(23)17(2,3)16(24)26-14-12(21)10(19)9(18)11(20)13(14)22/h4-8H2,1-3H3.
What are the key properties of 1-O-hexyl 3-O-(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylpropanedioate?
1-O-hexyl 3-O-(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylpropanedioate has a molecular weight of 382.33 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hexyl 3-O-(2,3,4,5,6-pentafluorophenyl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 91691524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).