4,4-difluoro-3-hydroxy-2-methylundecan-5-one

C12H22F2O2 — CID 13172562

IUPAC4,4-difluoro-3-hydroxy-2-methylundecan-5-one
SMILESCCCCCCC(=O)C(F)(F)C(O)C(C)C
InChIInChI=1S/C12H22F2O2/c1-4-5-6-7-8-10(15)12(13,14)11(16)9(2)3/h9,11,16H,4-8H2,1-3H3
InChIKeySIYWXGFJMCYDJS-UHFFFAOYSA-N
MW236.30 g/mol
LogP3.18
Rot. Bonds8

About 4,4-difluoro-3-hydroxy-2-methylundecan-5-one

4,4-difluoro-3-hydroxy-2-methylundecan-5-one (PubChem CID 13172562) has the molecular formula C12H22F2O2 and a molecular weight of 236.30 g/mol. Its IUPAC name is 4,4-difluoro-3-hydroxy-2-methylundecan-5-one.

Molecular Properties

Compound Name4,4-difluoro-3-hydroxy-2-methylundecan-5-one
PubChem CID13172562
Molecular FormulaC12H22F2O2
Molecular Weight236.30 g/mol
Exact Mass236.16
IUPAC Name4,4-difluoro-3-hydroxy-2-methylundecan-5-one
SMILESCCCCCCC(=O)C(F)(F)C(O)C(C)C
InChIInChI=1S/C12H22F2O2/c1-4-5-6-7-8-10(15)12(13,14)11(16)9(2)3/h9,11,16H,4-8H2,1-3H3
InChIKeySIYWXGFJMCYDJS-UHFFFAOYSA-N
XLogP3.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 53.18
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 4,4-difluoro-3-hydroxy-2-methylundecan-5-one?
The IUPAC name of 4,4-difluoro-3-hydroxy-2-methylundecan-5-one (CID 13172562) is 4,4-difluoro-3-hydroxy-2-methylundecan-5-one.
What is the SMILES notation for 4,4-difluoro-3-hydroxy-2-methylundecan-5-one?
The canonical SMILES for 4,4-difluoro-3-hydroxy-2-methylundecan-5-one is CCCCCCC(=O)C(F)(F)C(O)C(C)C.
What is the InChIKey of 4,4-difluoro-3-hydroxy-2-methylundecan-5-one?
The InChIKey is SIYWXGFJMCYDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2O2/c1-4-5-6-7-8-10(15)12(13,14)11(16)9(2)3/h9,11,16H,4-8H2,1-3H3.
What are the key properties of 4,4-difluoro-3-hydroxy-2-methylundecan-5-one?
4,4-difluoro-3-hydroxy-2-methylundecan-5-one has a molecular weight of 236.30 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-hydroxy-2-methylundecan-5-one is sourced from PubChem (CID 13172562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).