1-O-butyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate

C12H18F4O4 — CID 91693648

IUPAC1-O-butyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate
SMILESCCCCOC(=O)C(C)(C)C(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C12H18F4O4/c1-4-5-6-19-9(17)11(2,3)10(18)20-7-12(15,16)8(13)14/h8H,4-7H2,1-3H3
InChIKeyNVWREJVDWIJTFZ-UHFFFAOYSA-N
MW302.26 g/mol
LogP2.80
Rot. Bonds8

About 1-O-butyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate

1-O-butyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate (PubChem CID 91693648) has the molecular formula C12H18F4O4 and a molecular weight of 302.26 g/mol. Its IUPAC name is 1-O-butyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-butyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate
PubChem CID91693648
Molecular FormulaC12H18F4O4
Molecular Weight302.26 g/mol
Exact Mass302.11
IUPAC Name1-O-butyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate
SMILESCCCCOC(=O)C(C)(C)C(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C12H18F4O4/c1-4-5-6-19-9(17)11(2,3)10(18)20-7-12(15,16)8(13)14/h8H,4-7H2,1-3H3
InChIKeyNVWREJVDWIJTFZ-UHFFFAOYSA-N
XLogP2.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 52.80
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': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-butyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate (CID 91693648) is 1-O-butyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-butyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-butyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate is CCCCOC(=O)C(C)(C)C(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 1-O-butyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate?
The InChIKey is NVWREJVDWIJTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F4O4/c1-4-5-6-19-9(17)11(2,3)10(18)20-7-12(15,16)8(13)14/h8H,4-7H2,1-3H3.
What are the key properties of 1-O-butyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate?
1-O-butyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate has a molecular weight of 302.26 g/mol, XLogP of 2.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 91693648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).