1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-pentyl 2,2-diethylpropanedioate

C16H23F7O4 — CID 91691564

IUPAC1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-pentyl 2,2-diethylpropanedioate
SMILESCCCCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H23F7O4/c1-4-7-8-9-26-11(24)13(5-2,6-3)12(25)27-10-14(17,18)15(19,20)16(21,22)23/h4-10H2,1-3H3
InChIKeyYZGBCYPTABMUCY-UHFFFAOYSA-N
MW412.34 g/mol
LogP4.90
Rot. Bonds11

About 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-pentyl 2,2-diethylpropanedioate

1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-pentyl 2,2-diethylpropanedioate (PubChem CID 91691564) has the molecular formula C16H23F7O4 and a molecular weight of 412.34 g/mol. Its IUPAC name is 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-pentyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-pentyl 2,2-diethylpropanedioate
PubChem CID91691564
Molecular FormulaC16H23F7O4
Molecular Weight412.34 g/mol
Exact Mass412.15
IUPAC Name1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-pentyl 2,2-diethylpropanedioate
SMILESCCCCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H23F7O4/c1-4-7-8-9-26-11(24)13(5-2,6-3)12(25)27-10-14(17,18)15(19,20)16(21,22)23/h4-10H2,1-3H3
InChIKeyYZGBCYPTABMUCY-UHFFFAOYSA-N
XLogP4.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 54.90
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-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-pentyl 2,2-diethylpropanedioate?
The IUPAC name of 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-pentyl 2,2-diethylpropanedioate (CID 91691564) is 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-pentyl 2,2-diethylpropanedioate.
What is the SMILES notation for 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-pentyl 2,2-diethylpropanedioate?
The canonical SMILES for 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-pentyl 2,2-diethylpropanedioate is CCCCCOC(=O)C(CC)(CC)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-pentyl 2,2-diethylpropanedioate?
The InChIKey is YZGBCYPTABMUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F7O4/c1-4-7-8-9-26-11(24)13(5-2,6-3)12(25)27-10-14(17,18)15(19,20)16(21,22)23/h4-10H2,1-3H3.
What are the key properties of 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-pentyl 2,2-diethylpropanedioate?
1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-pentyl 2,2-diethylpropanedioate has a molecular weight of 412.34 g/mol, XLogP of 4.90, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 3-O-pentyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91691564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).