1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-nonyl 2,2-dimethylpropanedioate

C18H28F6O4 — CID 91691520

IUPAC1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-nonyl 2,2-dimethylpropanedioate
SMILESCCCCCCCCCOC(=O)C(C)(C)C(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C18H28F6O4/c1-4-5-6-7-8-9-10-11-27-14(25)16(2,3)15(26)28-12-17(20,21)13(19)18(22,23)24/h13H,4-12H2,1-3H3
InChIKeyMRADZBZJACRLEP-UHFFFAOYSA-N
MW422.41 g/mol
LogP5.39
Rot. Bonds13

About 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-nonyl 2,2-dimethylpropanedioate

1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-nonyl 2,2-dimethylpropanedioate (PubChem CID 91691520) has the molecular formula C18H28F6O4 and a molecular weight of 422.41 g/mol. Its IUPAC name is 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-nonyl 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-nonyl 2,2-dimethylpropanedioate
PubChem CID91691520
Molecular FormulaC18H28F6O4
Molecular Weight422.41 g/mol
Exact Mass422.19
IUPAC Name1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-nonyl 2,2-dimethylpropanedioate
SMILESCCCCCCCCCOC(=O)C(C)(C)C(=O)OCC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C18H28F6O4/c1-4-5-6-7-8-9-10-11-27-14(25)16(2,3)15(26)28-12-17(20,21)13(19)18(22,23)24/h13H,4-12H2,1-3H3
InChIKeyMRADZBZJACRLEP-UHFFFAOYSA-N
XLogP5.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.41
LogP ≤ 55.39
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-nonyl 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-nonyl 2,2-dimethylpropanedioate (CID 91691520) is 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-nonyl 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-nonyl 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-nonyl 2,2-dimethylpropanedioate is CCCCCCCCCOC(=O)C(C)(C)C(=O)OCC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-nonyl 2,2-dimethylpropanedioate?
The InChIKey is MRADZBZJACRLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F6O4/c1-4-5-6-7-8-9-10-11-27-14(25)16(2,3)15(26)28-12-17(20,21)13(19)18(22,23)24/h13H,4-12H2,1-3H3.
What are the key properties of 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-nonyl 2,2-dimethylpropanedioate?
1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-nonyl 2,2-dimethylpropanedioate has a molecular weight of 422.41 g/mol, XLogP of 5.39, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2,3,4,4,4-hexafluorobutyl) 3-O-nonyl 2,2-dimethylpropanedioate is sourced from PubChem (CID 91691520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).