1,1,1,3,3,3-hexafluoro-2-pent-4-enoxycarbonylpropan-2-olate

C9H9F6O3- — CID 162509137

IUPAC1,1,1,3,3,3-hexafluoro-2-pent-4-enoxycarbonylpropan-2-olate
SMILESC=CCCCOC(=O)C([O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H9F6O3/c1-2-3-4-5-18-6(16)7(17,8(10,11)12)9(13,14)15/h2H,1,3-5H2/q-1
InChIKeyOALKIEKSABAGEH-UHFFFAOYSA-N
MW279.16 g/mol
LogP1.72
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoro-2-pent-4-enoxycarbonylpropan-2-olate

1,1,1,3,3,3-hexafluoro-2-pent-4-enoxycarbonylpropan-2-olate (PubChem CID 162509137) has the molecular formula C9H9F6O3- and a molecular weight of 279.16 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-pent-4-enoxycarbonylpropan-2-olate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-pent-4-enoxycarbonylpropan-2-olate
PubChem CID162509137
Molecular FormulaC9H9F6O3-
Molecular Weight279.16 g/mol
Exact Mass279.05
IUPAC Name1,1,1,3,3,3-hexafluoro-2-pent-4-enoxycarbonylpropan-2-olate
SMILESC=CCCCOC(=O)C([O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H9F6O3/c1-2-3-4-5-18-6(16)7(17,8(10,11)12)9(13,14)15/h2H,1,3-5H2/q-1
InChIKeyOALKIEKSABAGEH-UHFFFAOYSA-N
XLogP1.72
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-pent-4-enoxycarbonylpropan-2-olate?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-pent-4-enoxycarbonylpropan-2-olate (CID 162509137) is 1,1,1,3,3,3-hexafluoro-2-pent-4-enoxycarbonylpropan-2-olate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-pent-4-enoxycarbonylpropan-2-olate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-pent-4-enoxycarbonylpropan-2-olate is C=CCCCOC(=O)C([O-])(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-pent-4-enoxycarbonylpropan-2-olate?
The InChIKey is OALKIEKSABAGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F6O3/c1-2-3-4-5-18-6(16)7(17,8(10,11)12)9(13,14)15/h2H,1,3-5H2/q-1.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-pent-4-enoxycarbonylpropan-2-olate?
1,1,1,3,3,3-hexafluoro-2-pent-4-enoxycarbonylpropan-2-olate has a molecular weight of 279.16 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-pent-4-enoxycarbonylpropan-2-olate is sourced from PubChem (CID 162509137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).