1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

C14H20F4O4 — CID 91697810

IUPAC1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESC/C=C/CCCOC(=O)CCCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C14H20F4O4/c1-2-3-4-5-9-21-11(19)7-6-8-12(20)22-10-14(17,18)13(15)16/h2-3,13H,4-10H2,1H3/b3-2+
InChIKeyKPLUFZDEMXVQOE-NSCUHMNNSA-N
MW328.30 g/mol
LogP3.50
Rot. Bonds11

About 1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (PubChem CID 91697810) has the molecular formula C14H20F4O4 and a molecular weight of 328.30 g/mol. Its IUPAC name is 1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.

Molecular Properties

Compound Name1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
PubChem CID91697810
Molecular FormulaC14H20F4O4
Molecular Weight328.30 g/mol
Exact Mass328.13
IUPAC Name1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESC/C=C/CCCOC(=O)CCCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C14H20F4O4/c1-2-3-4-5-9-21-11(19)7-6-8-12(20)22-10-14(17,18)13(15)16/h2-3,13H,4-10H2,1H3/b3-2+
InChIKeyKPLUFZDEMXVQOE-NSCUHMNNSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The IUPAC name of 1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (CID 91697810) is 1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.
What is the SMILES notation for 1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The canonical SMILES for 1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is C/C=C/CCCOC(=O)CCCC(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The InChIKey is KPLUFZDEMXVQOE-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H20F4O4/c1-2-3-4-5-9-21-11(19)7-6-8-12(20)22-10-14(17,18)13(15)16/h2-3,13H,4-10H2,1H3/b3-2+.
What are the key properties of 1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate has a molecular weight of 328.30 g/mol, XLogP of 3.50, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-hex-4-enyl] 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is sourced from PubChem (CID 91697810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).