5-O-hexan-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

C14H22F4O4 — CID 91736499

IUPAC5-O-hexan-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESCCCCC(C)OC(=O)CCCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C14H22F4O4/c1-3-4-6-10(2)22-12(20)8-5-7-11(19)21-9-14(17,18)13(15)16/h10,13H,3-9H2,1-2H3
InChIKeyGZMCQWXIYKAOCG-UHFFFAOYSA-N
MW330.32 g/mol
LogP3.72
Rot. Bonds11

About 5-O-hexan-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

5-O-hexan-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (PubChem CID 91736499) has the molecular formula C14H22F4O4 and a molecular weight of 330.32 g/mol. Its IUPAC name is 5-O-hexan-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.

Molecular Properties

Compound Name5-O-hexan-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
PubChem CID91736499
Molecular FormulaC14H22F4O4
Molecular Weight330.32 g/mol
Exact Mass330.15
IUPAC Name5-O-hexan-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESCCCCC(C)OC(=O)CCCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C14H22F4O4/c1-3-4-6-10(2)22-12(20)8-5-7-11(19)21-9-14(17,18)13(15)16/h10,13H,3-9H2,1-2H3
InChIKeyGZMCQWXIYKAOCG-UHFFFAOYSA-N
XLogP3.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-hexan-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The IUPAC name of 5-O-hexan-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (CID 91736499) is 5-O-hexan-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.
What is the SMILES notation for 5-O-hexan-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The canonical SMILES for 5-O-hexan-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is CCCCC(C)OC(=O)CCCC(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 5-O-hexan-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The InChIKey is GZMCQWXIYKAOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F4O4/c1-3-4-6-10(2)22-12(20)8-5-7-11(19)21-9-14(17,18)13(15)16/h10,13H,3-9H2,1-2H3.
What are the key properties of 5-O-hexan-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
5-O-hexan-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate has a molecular weight of 330.32 g/mol, XLogP of 3.72, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-hexan-2-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is sourced from PubChem (CID 91736499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).