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

C13H18F4O4 — CID 91697807

IUPAC1-O-[(E)-hex-3-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESCC/C=C/CCOC(=O)CCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C13H18F4O4/c1-2-3-4-5-8-20-10(18)6-7-11(19)21-9-13(16,17)12(14)15/h3-4,12H,2,5-9H2,1H3/b4-3+
InChIKeyXMOSVRDEDQSNDQ-ONEGZZNKSA-N
MW314.27 g/mol
LogP3.11
Rot. Bonds10

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

1-O-[(E)-hex-3-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate (PubChem CID 91697807) has the molecular formula C13H18F4O4 and a molecular weight of 314.27 g/mol. Its IUPAC name is 1-O-[(E)-hex-3-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate.

Molecular Properties

Compound Name1-O-[(E)-hex-3-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
PubChem CID91697807
Molecular FormulaC13H18F4O4
Molecular Weight314.27 g/mol
Exact Mass314.11
IUPAC Name1-O-[(E)-hex-3-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESCC/C=C/CCOC(=O)CCC(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C13H18F4O4/c1-2-3-4-5-8-20-10(18)6-7-11(19)21-9-13(16,17)12(14)15/h3-4,12H,2,5-9H2,1H3/b4-3+
InChIKeyXMOSVRDEDQSNDQ-ONEGZZNKSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 53.11
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-3-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The IUPAC name of 1-O-[(E)-hex-3-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate (CID 91697807) is 1-O-[(E)-hex-3-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate.
What is the SMILES notation for 1-O-[(E)-hex-3-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The canonical SMILES for 1-O-[(E)-hex-3-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate is CC/C=C/CCOC(=O)CCC(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 1-O-[(E)-hex-3-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The InChIKey is XMOSVRDEDQSNDQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H18F4O4/c1-2-3-4-5-8-20-10(18)6-7-11(19)21-9-13(16,17)12(14)15/h3-4,12H,2,5-9H2,1H3/b4-3+.
What are the key properties of 1-O-[(E)-hex-3-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
1-O-[(E)-hex-3-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate has a molecular weight of 314.27 g/mol, XLogP of 3.11, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(E)-hex-3-enyl] 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate is sourced from PubChem (CID 91697807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).