1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloctan-4-one

C10H13F7O2 — CID 13429305

IUPAC1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloctan-4-one
SMILESCC(C)(C)C(O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13F7O2/c1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17/h5,18H,4H2,1-3H3
InChIKeyADOVTYDIIFXULP-UHFFFAOYSA-N
MW298.20 g/mol
LogP3.19
Rot. Bonds4

About 1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloctan-4-one

1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloctan-4-one (PubChem CID 13429305) has the molecular formula C10H13F7O2 and a molecular weight of 298.20 g/mol. Its IUPAC name is 1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloctan-4-one.

Molecular Properties

Compound Name1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloctan-4-one
PubChem CID13429305
Molecular FormulaC10H13F7O2
Molecular Weight298.20 g/mol
Exact Mass298.08
IUPAC Name1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloctan-4-one
SMILESCC(C)(C)C(O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H13F7O2/c1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17/h5,18H,4H2,1-3H3
InChIKeyADOVTYDIIFXULP-UHFFFAOYSA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloctan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R)-6,6,7,7,8,8,8-heptafluoro-5-hydroxy-2,2-dimethyloctan-3-one
CID 177455114
1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluorononane-4,6-dione
CID 617328
dichlorotitanium;bis(5-hydroxy-2,2,6,6-tetramethylheptan-3-one)
CID 11156044
strontium bis(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione)
CID 138395037
1,1,1,2,2,6,6,7,7,7-decafluoroheptane-3,5-dione;6,6,7,7,8,8,8-heptafluoro-2,2-dimethyloctane-3,5-dione
CID 162074940
butane;2,2,3,3,4,4,4-heptafluorobutanoic acid
CID 173358412
(3R)-3-hydroxy-N,N,4,4-tetramethylpentanamide
CID 13197450
(5R)-1,1,1,2,2,6,6,7,7,7-decafluoro-5-hydroxy-5-methylheptan-3-one
CID 98454869
2,2,3,3,4,4,5,5,6,6,7,8,8,8-tetradecafluoro-7-methyloctanoic acid
CID 131700988
1,3,3,4,4,5,5,6,6,7,7,7-dodecafluoroheptan-2-one
CID 175056304
6,6,6-trifluoro-2,2-dimethyl-5-(trifluoromethyl)hexan-3-one
CID 166927504
8-chloro-1,1,1,2,2,3,3-heptafluorooctan-4-one
CID 171776124

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloctan-4-one?
The IUPAC name of 1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloctan-4-one (CID 13429305) is 1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloctan-4-one.
What is the SMILES notation for 1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloctan-4-one?
The canonical SMILES for 1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloctan-4-one is CC(C)(C)C(O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloctan-4-one?
The InChIKey is ADOVTYDIIFXULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F7O2/c1-7(2,3)5(18)4-6(19)8(11,12)9(13,14)10(15,16)17/h5,18H,4H2,1-3H3.
What are the key properties of 1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloctan-4-one?
1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloctan-4-one has a molecular weight of 298.20 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloctan-4-one is sourced from PubChem (CID 13429305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).