1,1,1,3,3,3-hexafluoro-2-hept-6-enoxycarbonylpropan-2-olate

C11H13F6O3- — CID 162509099

IUPAC1,1,1,3,3,3-hexafluoro-2-hept-6-enoxycarbonylpropan-2-olate
SMILESC=CCCCCCOC(=O)C([O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H13F6O3/c1-2-3-4-5-6-7-20-8(18)9(19,10(12,13)14)11(15,16)17/h2H,1,3-7H2/q-1
InChIKeyYVXVCCJWAOZKKD-UHFFFAOYSA-N
MW307.21 g/mol
LogP2.50
Rot. Bonds7

About 1,1,1,3,3,3-hexafluoro-2-hept-6-enoxycarbonylpropan-2-olate

1,1,1,3,3,3-hexafluoro-2-hept-6-enoxycarbonylpropan-2-olate (PubChem CID 162509099) has the molecular formula C11H13F6O3- and a molecular weight of 307.21 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-hept-6-enoxycarbonylpropan-2-olate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-hept-6-enoxycarbonylpropan-2-olate
PubChem CID162509099
Molecular FormulaC11H13F6O3-
Molecular Weight307.21 g/mol
Exact Mass307.08
IUPAC Name1,1,1,3,3,3-hexafluoro-2-hept-6-enoxycarbonylpropan-2-olate
SMILESC=CCCCCCOC(=O)C([O-])(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H13F6O3/c1-2-3-4-5-6-7-20-8(18)9(19,10(12,13)14)11(15,16)17/h2H,1,3-7H2/q-1
InChIKeyYVXVCCJWAOZKKD-UHFFFAOYSA-N
XLogP2.50
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 52.50
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-hept-6-enoxycarbonylpropan-2-olate?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-hept-6-enoxycarbonylpropan-2-olate (CID 162509099) is 1,1,1,3,3,3-hexafluoro-2-hept-6-enoxycarbonylpropan-2-olate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-hept-6-enoxycarbonylpropan-2-olate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-hept-6-enoxycarbonylpropan-2-olate is C=CCCCCCOC(=O)C([O-])(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-hept-6-enoxycarbonylpropan-2-olate?
The InChIKey is YVXVCCJWAOZKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F6O3/c1-2-3-4-5-6-7-20-8(18)9(19,10(12,13)14)11(15,16)17/h2H,1,3-7H2/q-1.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-hept-6-enoxycarbonylpropan-2-olate?
1,1,1,3,3,3-hexafluoro-2-hept-6-enoxycarbonylpropan-2-olate has a molecular weight of 307.21 g/mol, XLogP of 2.50, 7 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-hept-6-enoxycarbonylpropan-2-olate is sourced from PubChem (CID 162509099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).