1-O-heptyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate

C17H28F4O4 — CID 91692914

IUPAC1-O-heptyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate
SMILESCCCCCCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C17H28F4O4/c1-4-7-8-9-10-11-24-14(22)16(5-2,6-3)15(23)25-12-17(20,21)13(18)19/h13H,4-12H2,1-3H3
InChIKeyBYCXYUBUZILGKB-UHFFFAOYSA-N
MW372.40 g/mol
LogP4.75
Rot. Bonds13

About 1-O-heptyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate

1-O-heptyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate (PubChem CID 91692914) has the molecular formula C17H28F4O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is 1-O-heptyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-heptyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate
PubChem CID91692914
Molecular FormulaC17H28F4O4
Molecular Weight372.40 g/mol
Exact Mass372.19
IUPAC Name1-O-heptyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate
SMILESCCCCCCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C17H28F4O4/c1-4-7-8-9-10-11-24-14(22)16(5-2,6-3)15(23)25-12-17(20,21)13(18)19/h13H,4-12H2,1-3H3
InChIKeyBYCXYUBUZILGKB-UHFFFAOYSA-N
XLogP4.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 54.75
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': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate?
The IUPAC name of 1-O-heptyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate (CID 91692914) is 1-O-heptyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-heptyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-heptyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate is CCCCCCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 1-O-heptyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate?
The InChIKey is BYCXYUBUZILGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F4O4/c1-4-7-8-9-10-11-24-14(22)16(5-2,6-3)15(23)25-12-17(20,21)13(18)19/h13H,4-12H2,1-3H3.
What are the key properties of 1-O-heptyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate?
1-O-heptyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate has a molecular weight of 372.40 g/mol, XLogP of 4.75, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 3-O-(2,2,3,3-tetrafluoropropyl) 2,2-diethylpropanedioate is sourced from PubChem (CID 91692914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).