1-cyclohexyl-2,2-difluoro-1-hydroxyhex-5-en-3-one

C12H18F2O2 — CID 135075630

IUPAC1-cyclohexyl-2,2-difluoro-1-hydroxyhex-5-en-3-one
SMILESC=CCC(=O)C(F)(F)C(O)C1CCCCC1
InChIInChI=1S/C12H18F2O2/c1-2-6-10(15)12(13,14)11(16)9-7-4-3-5-8-9/h2,9,11,16H,1,3-8H2
InChIKeyVVCLBVYREWPLEN-UHFFFAOYSA-N
MW232.27 g/mol
LogP2.71
Rot. Bonds5

About 1-cyclohexyl-2,2-difluoro-1-hydroxyhex-5-en-3-one

1-cyclohexyl-2,2-difluoro-1-hydroxyhex-5-en-3-one (PubChem CID 135075630) has the molecular formula C12H18F2O2 and a molecular weight of 232.27 g/mol. Its IUPAC name is 1-cyclohexyl-2,2-difluoro-1-hydroxyhex-5-en-3-one.

Molecular Properties

Compound Name1-cyclohexyl-2,2-difluoro-1-hydroxyhex-5-en-3-one
PubChem CID135075630
Molecular FormulaC12H18F2O2
Molecular Weight232.27 g/mol
Exact Mass232.13
IUPAC Name1-cyclohexyl-2,2-difluoro-1-hydroxyhex-5-en-3-one
SMILESC=CCC(=O)C(F)(F)C(O)C1CCCCC1
InChIInChI=1S/C12H18F2O2/c1-2-6-10(15)12(13,14)11(16)9-7-4-3-5-8-9/h2,9,11,16H,1,3-8H2
InChIKeyVVCLBVYREWPLEN-UHFFFAOYSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 52.71
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 1-cyclohexyl-2,2-difluoro-1-hydroxyhex-5-en-3-one?
The IUPAC name of 1-cyclohexyl-2,2-difluoro-1-hydroxyhex-5-en-3-one (CID 135075630) is 1-cyclohexyl-2,2-difluoro-1-hydroxyhex-5-en-3-one.
What is the SMILES notation for 1-cyclohexyl-2,2-difluoro-1-hydroxyhex-5-en-3-one?
The canonical SMILES for 1-cyclohexyl-2,2-difluoro-1-hydroxyhex-5-en-3-one is C=CCC(=O)C(F)(F)C(O)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2,2-difluoro-1-hydroxyhex-5-en-3-one?
The InChIKey is VVCLBVYREWPLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O2/c1-2-6-10(15)12(13,14)11(16)9-7-4-3-5-8-9/h2,9,11,16H,1,3-8H2.
What are the key properties of 1-cyclohexyl-2,2-difluoro-1-hydroxyhex-5-en-3-one?
1-cyclohexyl-2,2-difluoro-1-hydroxyhex-5-en-3-one has a molecular weight of 232.27 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2,2-difluoro-1-hydroxyhex-5-en-3-one is sourced from PubChem (CID 135075630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).