3-ethyl-4,4-difluoro-3-hydroxyundecan-5-one

C13H24F2O2 — CID 13172565

IUPAC3-ethyl-4,4-difluoro-3-hydroxyundecan-5-one
SMILESCCCCCCC(=O)C(F)(F)C(O)(CC)CC
InChIInChI=1S/C13H24F2O2/c1-4-7-8-9-10-11(16)13(14,15)12(17,5-2)6-3/h17H,4-10H2,1-3H3
InChIKeyDVYYRMGEKKCWJE-UHFFFAOYSA-N
MW250.33 g/mol
LogP3.71
Rot. Bonds9

About 3-ethyl-4,4-difluoro-3-hydroxyundecan-5-one

3-ethyl-4,4-difluoro-3-hydroxyundecan-5-one (PubChem CID 13172565) has the molecular formula C13H24F2O2 and a molecular weight of 250.33 g/mol. Its IUPAC name is 3-ethyl-4,4-difluoro-3-hydroxyundecan-5-one.

Molecular Properties

Compound Name3-ethyl-4,4-difluoro-3-hydroxyundecan-5-one
PubChem CID13172565
Molecular FormulaC13H24F2O2
Molecular Weight250.33 g/mol
Exact Mass250.17
IUPAC Name3-ethyl-4,4-difluoro-3-hydroxyundecan-5-one
SMILESCCCCCCC(=O)C(F)(F)C(O)(CC)CC
InChIInChI=1S/C13H24F2O2/c1-4-7-8-9-10-11(16)13(14,15)12(17,5-2)6-3/h17H,4-10H2,1-3H3
InChIKeyDVYYRMGEKKCWJE-UHFFFAOYSA-N
XLogP3.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4,4-difluoro-3-hydroxyundecan-5-one?
The IUPAC name of 3-ethyl-4,4-difluoro-3-hydroxyundecan-5-one (CID 13172565) is 3-ethyl-4,4-difluoro-3-hydroxyundecan-5-one.
What is the SMILES notation for 3-ethyl-4,4-difluoro-3-hydroxyundecan-5-one?
The canonical SMILES for 3-ethyl-4,4-difluoro-3-hydroxyundecan-5-one is CCCCCCC(=O)C(F)(F)C(O)(CC)CC.
What is the InChIKey of 3-ethyl-4,4-difluoro-3-hydroxyundecan-5-one?
The InChIKey is DVYYRMGEKKCWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2O2/c1-4-7-8-9-10-11(16)13(14,15)12(17,5-2)6-3/h17H,4-10H2,1-3H3.
What are the key properties of 3-ethyl-4,4-difluoro-3-hydroxyundecan-5-one?
3-ethyl-4,4-difluoro-3-hydroxyundecan-5-one has a molecular weight of 250.33 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4,4-difluoro-3-hydroxyundecan-5-one is sourced from PubChem (CID 13172565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).