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

C14H18F4O4 — CID 91734880

IUPAC4-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESC=CCC(CC=C)OC(=O)CCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C14H18F4O4/c1-3-5-10(6-4-2)22-12(20)8-7-11(19)21-9-14(17,18)13(15)16/h3-4,10,13H,1-2,5-9H2
InChIKeyXJHNOORFJYSALI-UHFFFAOYSA-N
MW326.29 g/mol
LogP3.27
Rot. Bonds11

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

4-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate (PubChem CID 91734880) has the molecular formula C14H18F4O4 and a molecular weight of 326.29 g/mol. Its IUPAC name is 4-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate.

Molecular Properties

Compound Name4-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
PubChem CID91734880
Molecular FormulaC14H18F4O4
Molecular Weight326.29 g/mol
Exact Mass326.11
IUPAC Name4-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESC=CCC(CC=C)OC(=O)CCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C14H18F4O4/c1-3-5-10(6-4-2)22-12(20)8-7-11(19)21-9-14(17,18)13(15)16/h3-4,10,13H,1-2,5-9H2
InChIKeyXJHNOORFJYSALI-UHFFFAOYSA-N
XLogP3.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 53.27
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 4-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The IUPAC name of 4-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate (CID 91734880) is 4-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate.
What is the SMILES notation for 4-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The canonical SMILES for 4-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate is C=CCC(CC=C)OC(=O)CCC(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 4-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The InChIKey is XJHNOORFJYSALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F4O4/c1-3-5-10(6-4-2)22-12(20)8-7-11(19)21-9-14(17,18)13(15)16/h3-4,10,13H,1-2,5-9H2.
What are the key properties of 4-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
4-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate has a molecular weight of 326.29 g/mol, XLogP of 3.27, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-hepta-1,6-dien-4-yl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate is sourced from PubChem (CID 91734880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).