6-fluoro-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one

C13H25FO2 — CID 160948789

IUPAC6-fluoro-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one
SMILESCC(C)(C)OCC(F)CCC(=O)C(C)(C)C
InChIInChI=1S/C13H25FO2/c1-12(2,3)11(15)8-7-10(14)9-16-13(4,5)6/h10H,7-9H2,1-6H3
InChIKeySVMAPFOBIHOTDE-UHFFFAOYSA-N
MW232.34 g/mol
LogP3.54
Rot. Bonds5

About 6-fluoro-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one

6-fluoro-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one (PubChem CID 160948789) has the molecular formula C13H25FO2 and a molecular weight of 232.34 g/mol. Its IUPAC name is 6-fluoro-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one.

Molecular Properties

Compound Name6-fluoro-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one
PubChem CID160948789
Molecular FormulaC13H25FO2
Molecular Weight232.34 g/mol
Exact Mass232.18
IUPAC Name6-fluoro-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one
SMILESCC(C)(C)OCC(F)CCC(=O)C(C)(C)C
InChIInChI=1S/C13H25FO2/c1-12(2,3)11(15)8-7-10(14)9-16-13(4,5)6/h10H,7-9H2,1-6H3
InChIKeySVMAPFOBIHOTDE-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one?
The IUPAC name of 6-fluoro-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one (CID 160948789) is 6-fluoro-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one.
What is the SMILES notation for 6-fluoro-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one?
The canonical SMILES for 6-fluoro-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one is CC(C)(C)OCC(F)CCC(=O)C(C)(C)C.
What is the InChIKey of 6-fluoro-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one?
The InChIKey is SVMAPFOBIHOTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FO2/c1-12(2,3)11(15)8-7-10(14)9-16-13(4,5)6/h10H,7-9H2,1-6H3.
What are the key properties of 6-fluoro-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one?
6-fluoro-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one has a molecular weight of 232.34 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2,2-dimethyl-7-[(2-methylpropan-2-yl)oxy]heptan-3-one is sourced from PubChem (CID 160948789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).