1-methoxy-2,2,6,6-tetramethylheptane-3,5-dione

C12H22O3 — CID 87103469

IUPAC1-methoxy-2,2,6,6-tetramethylheptane-3,5-dione
SMILESCOCC(C)(C)C(=O)CC(=O)C(C)(C)C
InChIInChI=1S/C12H22O3/c1-11(2,3)9(13)7-10(14)12(4,5)8-15-6/h7-8H2,1-6H3
InChIKeyQNLXXWOBNIYLGO-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.23
Rot. Bonds5

About 1-methoxy-2,2,6,6-tetramethylheptane-3,5-dione

1-methoxy-2,2,6,6-tetramethylheptane-3,5-dione (PubChem CID 87103469) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 1-methoxy-2,2,6,6-tetramethylheptane-3,5-dione.

Molecular Properties

Compound Name1-methoxy-2,2,6,6-tetramethylheptane-3,5-dione
PubChem CID87103469
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name1-methoxy-2,2,6,6-tetramethylheptane-3,5-dione
SMILESCOCC(C)(C)C(=O)CC(=O)C(C)(C)C
InChIInChI=1S/C12H22O3/c1-11(2,3)9(13)7-10(14)12(4,5)8-15-6/h7-8H2,1-6H3
InChIKeyQNLXXWOBNIYLGO-UHFFFAOYSA-N
XLogP2.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-2,2,6-trimethylheptane-3,5-dione
CID 88959236
praseodymium;2,2,6,6-tetramethylheptane-3,5-dione
CID 139531007
calcium 2,2,6,6-tetramethylheptane-3,5-dione
CID 21192278
oxovanadium;bis(2,2,6,6-tetramethylheptane-3,5-dione)
CID 88830247
calcium;hydride;2,2,6,6-tetramethylheptane-3,5-dione
CID 173276240
2,2,6-trimethyl-6-trimethylsilyloxyheptane-3,5-dione
CID 22253512
dysprosium(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione)
CID 174851533
iron(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione)
CID 90213888
tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);neodymium(3+)
CID 174851540
iridium(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione)
CID 174840957
tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);ytterbium(3+)
CID 175018021
bis(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);zirconium(2+)
CID 175034885

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2,2,6,6-tetramethylheptane-3,5-dione?
The IUPAC name of 1-methoxy-2,2,6,6-tetramethylheptane-3,5-dione (CID 87103469) is 1-methoxy-2,2,6,6-tetramethylheptane-3,5-dione.
What is the SMILES notation for 1-methoxy-2,2,6,6-tetramethylheptane-3,5-dione?
The canonical SMILES for 1-methoxy-2,2,6,6-tetramethylheptane-3,5-dione is COCC(C)(C)C(=O)CC(=O)C(C)(C)C.
What is the InChIKey of 1-methoxy-2,2,6,6-tetramethylheptane-3,5-dione?
The InChIKey is QNLXXWOBNIYLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-11(2,3)9(13)7-10(14)12(4,5)8-15-6/h7-8H2,1-6H3.
What are the key properties of 1-methoxy-2,2,6,6-tetramethylheptane-3,5-dione?
1-methoxy-2,2,6,6-tetramethylheptane-3,5-dione has a molecular weight of 214.30 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2,2,6,6-tetramethylheptane-3,5-dione is sourced from PubChem (CID 87103469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).