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

C12H17F5O4 — CID 91692858

IUPAC1-O-butyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate
SMILESCCCCOC(=O)C(C)(C)C(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F5O4/c1-4-5-6-20-8(18)10(2,3)9(19)21-7-11(13,14)12(15,16)17/h4-7H2,1-3H3
InChIKeyVSTSXMFADCPCLA-UHFFFAOYSA-N
MW320.25 g/mol
LogP3.10
Rot. Bonds7

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

1-O-butyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate (PubChem CID 91692858) has the molecular formula C12H17F5O4 and a molecular weight of 320.25 g/mol. Its IUPAC name is 1-O-butyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-butyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate
PubChem CID91692858
Molecular FormulaC12H17F5O4
Molecular Weight320.25 g/mol
Exact Mass320.10
IUPAC Name1-O-butyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate
SMILESCCCCOC(=O)C(C)(C)C(=O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H17F5O4/c1-4-5-6-20-8(18)10(2,3)9(19)21-7-11(13,14)12(15,16)17/h4-7H2,1-3H3
InChIKeyVSTSXMFADCPCLA-UHFFFAOYSA-N
XLogP3.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 53.10
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-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-butyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate (CID 91692858) is 1-O-butyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-butyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-butyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate is CCCCOC(=O)C(C)(C)C(=O)OCC(F)(F)C(F)(F)F.
What is the InChIKey of 1-O-butyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate?
The InChIKey is VSTSXMFADCPCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F5O4/c1-4-5-6-20-8(18)10(2,3)9(19)21-7-11(13,14)12(15,16)17/h4-7H2,1-3H3.
What are the key properties of 1-O-butyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate?
1-O-butyl 3-O-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate has a molecular weight of 320.25 g/mol, XLogP of 3.10, 7 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-(2,2,3,3,3-pentafluoropropyl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 91692858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).