5-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

C15H20F4O4 — CID 91736589

IUPAC5-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESC=CCC(CC=C)OC(=O)CCCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C15H20F4O4/c1-3-6-11(7-4-2)23-13(21)9-5-8-12(20)22-10-15(18,19)14(16)17/h3-4,11,14H,1-2,5-10H2
InChIKeyHSNMOJMQQTWRLT-UHFFFAOYSA-N
MW340.31 g/mol
LogP3.66
Rot. Bonds12

About 5-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

5-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (PubChem CID 91736589) has the molecular formula C15H20F4O4 and a molecular weight of 340.31 g/mol. Its IUPAC name is 5-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.

Molecular Properties

Compound Name5-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
PubChem CID91736589
Molecular FormulaC15H20F4O4
Molecular Weight340.31 g/mol
Exact Mass340.13
IUPAC Name5-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESC=CCC(CC=C)OC(=O)CCCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C15H20F4O4/c1-3-6-11(7-4-2)23-13(21)9-5-8-12(20)22-10-15(18,19)14(16)17/h3-4,11,14H,1-2,5-10H2
InChIKeyHSNMOJMQQTWRLT-UHFFFAOYSA-N
XLogP3.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The IUPAC name of 5-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (CID 91736589) is 5-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.
What is the SMILES notation for 5-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The canonical SMILES for 5-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is C=CCC(CC=C)OC(=O)CCCC(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 5-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The InChIKey is HSNMOJMQQTWRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F4O4/c1-3-6-11(7-4-2)23-13(21)9-5-8-12(20)22-10-15(18,19)14(16)17/h3-4,11,14H,1-2,5-10H2.
What are the key properties of 5-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
5-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate has a molecular weight of 340.31 g/mol, XLogP of 3.66, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is sourced from PubChem (CID 91736589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).