5,5-difluoro-3-hydroxyocta-1,7-dien-4-one

C8H10F2O2 — CID 134832604

IUPAC5,5-difluoro-3-hydroxyocta-1,7-dien-4-one
SMILESC=CCC(F)(F)C(=O)C(O)C=C
InChIInChI=1S/C8H10F2O2/c1-3-5-8(9,10)7(12)6(11)4-2/h3-4,6,11H,1-2,5H2
InChIKeyLEBGGIYMMTZPIS-UHFFFAOYSA-N
MW176.16 g/mol
LogP1.31
Rot. Bonds5

About 5,5-difluoro-3-hydroxyocta-1,7-dien-4-one

5,5-difluoro-3-hydroxyocta-1,7-dien-4-one (PubChem CID 134832604) has the molecular formula C8H10F2O2 and a molecular weight of 176.16 g/mol. Its IUPAC name is 5,5-difluoro-3-hydroxyocta-1,7-dien-4-one.

Molecular Properties

Compound Name5,5-difluoro-3-hydroxyocta-1,7-dien-4-one
PubChem CID134832604
Molecular FormulaC8H10F2O2
Molecular Weight176.16 g/mol
Exact Mass176.06
IUPAC Name5,5-difluoro-3-hydroxyocta-1,7-dien-4-one
SMILESC=CCC(F)(F)C(=O)C(O)C=C
InChIInChI=1S/C8H10F2O2/c1-3-5-8(9,10)7(12)6(11)4-2/h3-4,6,11H,1-2,5H2
InChIKeyLEBGGIYMMTZPIS-UHFFFAOYSA-N
XLogP1.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.16
LogP ≤ 51.31
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 5,5-difluoro-3-hydroxyocta-1,7-dien-4-one?
The IUPAC name of 5,5-difluoro-3-hydroxyocta-1,7-dien-4-one (CID 134832604) is 5,5-difluoro-3-hydroxyocta-1,7-dien-4-one.
What is the SMILES notation for 5,5-difluoro-3-hydroxyocta-1,7-dien-4-one?
The canonical SMILES for 5,5-difluoro-3-hydroxyocta-1,7-dien-4-one is C=CCC(F)(F)C(=O)C(O)C=C.
What is the InChIKey of 5,5-difluoro-3-hydroxyocta-1,7-dien-4-one?
The InChIKey is LEBGGIYMMTZPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2O2/c1-3-5-8(9,10)7(12)6(11)4-2/h3-4,6,11H,1-2,5H2.
What are the key properties of 5,5-difluoro-3-hydroxyocta-1,7-dien-4-one?
5,5-difluoro-3-hydroxyocta-1,7-dien-4-one has a molecular weight of 176.16 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-3-hydroxyocta-1,7-dien-4-one is sourced from PubChem (CID 134832604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).