1-O-hex-5-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate

C13H18F4O4 — CID 91734867

IUPAC1-O-hex-5-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESC=CCCCCOC(=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/h2,12H,1,3-9H2
InChIKeyTXKQTORIAAEULY-UHFFFAOYSA-N
MW314.28 g/mol
LogP3.11
Rot. Bonds11

About 1-O-hex-5-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate

1-O-hex-5-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate (PubChem CID 91734867) has the molecular formula C13H18F4O4 and a molecular weight of 314.28 g/mol. Its IUPAC name is 1-O-hex-5-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate.

Molecular Properties

Compound Name1-O-hex-5-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
PubChem CID91734867
Molecular FormulaC13H18F4O4
Molecular Weight314.28 g/mol
Exact Mass314.11
IUPAC Name1-O-hex-5-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
SMILESC=CCCCCOC(=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/h2,12H,1,3-9H2
InChIKeyTXKQTORIAAEULY-UHFFFAOYSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.28
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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Related Compounds

1-O-hex-5-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732342
1-O-(8-chlorooctyl) 5-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
CID 91709247
1-O-dec-9-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732362
5-O-(2,2,3,3,3-pentafluoropropyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
CID 91727103
1-O-(2,2,3,4,4,4-hexafluorobutyl) 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91739714
4-O-oct-1-en-3-yl 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91734875
4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91734901
pent-4-enyl pent-4-enoate
CID 86018729
undec-10-enyl 7-undec-10-enoxyheptanoate
CID 140771622
5-oxo-5-undec-10-enoxypentanoic acid
CID 11778631
2-dec-9-enoyloxyethyl dec-9-enoate
CID 153465043
but-3-enyl hept-6-enoate
CID 86101121

Frequently Asked Questions

What is the IUPAC name of 1-O-hex-5-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The IUPAC name of 1-O-hex-5-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate (CID 91734867) is 1-O-hex-5-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate.
What is the SMILES notation for 1-O-hex-5-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The canonical SMILES for 1-O-hex-5-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate is C=CCCCCOC(=O)CCC(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 1-O-hex-5-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
The InChIKey is TXKQTORIAAEULY-UHFFFAOYSA-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/h2,12H,1,3-9H2.
What are the key properties of 1-O-hex-5-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate?
1-O-hex-5-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate has a molecular weight of 314.28 g/mol, XLogP of 3.11, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-hex-5-enyl 4-O-(2,2,3,3-tetrafluoropropyl) butanedioate is sourced from PubChem (CID 91734867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).