5-methoxy-5-methyl-1-[(2-methylpropan-2-yl)oxy]hexan-2-one

C12H24O3 — CID 103024679

IUPAC5-methoxy-5-methyl-1-[(2-methylpropan-2-yl)oxy]hexan-2-one
SMILESCOC(C)(C)CCC(=O)COC(C)(C)C
InChIInChI=1S/C12H24O3/c1-11(2,3)15-9-10(13)7-8-12(4,5)14-6/h7-9H2,1-6H3
InChIKeyIKGNKJPPQGGAPR-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.58
Rot. Bonds6

About 5-methoxy-5-methyl-1-[(2-methylpropan-2-yl)oxy]hexan-2-one

5-methoxy-5-methyl-1-[(2-methylpropan-2-yl)oxy]hexan-2-one (PubChem CID 103024679) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 5-methoxy-5-methyl-1-[(2-methylpropan-2-yl)oxy]hexan-2-one.

Molecular Properties

Compound Name5-methoxy-5-methyl-1-[(2-methylpropan-2-yl)oxy]hexan-2-one
PubChem CID103024679
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name5-methoxy-5-methyl-1-[(2-methylpropan-2-yl)oxy]hexan-2-one
SMILESCOC(C)(C)CCC(=O)COC(C)(C)C
InChIInChI=1S/C12H24O3/c1-11(2,3)15-9-10(13)7-8-12(4,5)14-6/h7-9H2,1-6H3
InChIKeyIKGNKJPPQGGAPR-UHFFFAOYSA-N
XLogP2.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-5-methyl-1-[(2-methylpropan-2-yl)oxy]hexan-2-one?
The IUPAC name of 5-methoxy-5-methyl-1-[(2-methylpropan-2-yl)oxy]hexan-2-one (CID 103024679) is 5-methoxy-5-methyl-1-[(2-methylpropan-2-yl)oxy]hexan-2-one.
What is the SMILES notation for 5-methoxy-5-methyl-1-[(2-methylpropan-2-yl)oxy]hexan-2-one?
The canonical SMILES for 5-methoxy-5-methyl-1-[(2-methylpropan-2-yl)oxy]hexan-2-one is COC(C)(C)CCC(=O)COC(C)(C)C.
What is the InChIKey of 5-methoxy-5-methyl-1-[(2-methylpropan-2-yl)oxy]hexan-2-one?
The InChIKey is IKGNKJPPQGGAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-11(2,3)15-9-10(13)7-8-12(4,5)14-6/h7-9H2,1-6H3.
What are the key properties of 5-methoxy-5-methyl-1-[(2-methylpropan-2-yl)oxy]hexan-2-one?
5-methoxy-5-methyl-1-[(2-methylpropan-2-yl)oxy]hexan-2-one has a molecular weight of 216.32 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-5-methyl-1-[(2-methylpropan-2-yl)oxy]hexan-2-one is sourced from PubChem (CID 103024679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).