3,3-difluoro-4-hydroxyhex-5-en-2-one

C6H8F2O2 — CID 100955269

IUPAC3,3-difluoro-4-hydroxyhex-5-en-2-one
SMILESC=CC(O)C(F)(F)C(C)=O
InChIInChI=1S/C6H8F2O2/c1-3-5(10)6(7,8)4(2)9/h3,5,10H,1H2,2H3
InChIKeyNETPHQZYPAPNQZ-UHFFFAOYSA-N
MW150.12 g/mol
LogP0.76
Rot. Bonds3

About 3,3-difluoro-4-hydroxyhex-5-en-2-one

3,3-difluoro-4-hydroxyhex-5-en-2-one (PubChem CID 100955269) has the molecular formula C6H8F2O2 and a molecular weight of 150.12 g/mol. Its IUPAC name is 3,3-difluoro-4-hydroxyhex-5-en-2-one.

Molecular Properties

Compound Name3,3-difluoro-4-hydroxyhex-5-en-2-one
PubChem CID100955269
Molecular FormulaC6H8F2O2
Molecular Weight150.12 g/mol
Exact Mass150.05
IUPAC Name3,3-difluoro-4-hydroxyhex-5-en-2-one
SMILESC=CC(O)C(F)(F)C(C)=O
InChIInChI=1S/C6H8F2O2/c1-3-5(10)6(7,8)4(2)9/h3,5,10H,1H2,2H3
InChIKeyNETPHQZYPAPNQZ-UHFFFAOYSA-N
XLogP0.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.12
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-hydroxyhex-5-en-2-one?
The IUPAC name of 3,3-difluoro-4-hydroxyhex-5-en-2-one (CID 100955269) is 3,3-difluoro-4-hydroxyhex-5-en-2-one.
What is the SMILES notation for 3,3-difluoro-4-hydroxyhex-5-en-2-one?
The canonical SMILES for 3,3-difluoro-4-hydroxyhex-5-en-2-one is C=CC(O)C(F)(F)C(C)=O.
What is the InChIKey of 3,3-difluoro-4-hydroxyhex-5-en-2-one?
The InChIKey is NETPHQZYPAPNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O2/c1-3-5(10)6(7,8)4(2)9/h3,5,10H,1H2,2H3.
What are the key properties of 3,3-difluoro-4-hydroxyhex-5-en-2-one?
3,3-difluoro-4-hydroxyhex-5-en-2-one has a molecular weight of 150.12 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-hydroxyhex-5-en-2-one is sourced from PubChem (CID 100955269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).