8-methoxy-2,6,6-trimethyloctane-3,5-dione

C12H22O3 — CID 88959271

IUPAC8-methoxy-2,6,6-trimethyloctane-3,5-dione
SMILESCOCCC(C)(C)C(=O)CC(=O)C(C)C
InChIInChI=1S/C12H22O3/c1-9(2)10(13)8-11(14)12(3,4)6-7-15-5/h9H,6-8H2,1-5H3
InChIKeyWKIAIVZBFKWBEP-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.23
Rot. Bonds7

About 8-methoxy-2,6,6-trimethyloctane-3,5-dione

8-methoxy-2,6,6-trimethyloctane-3,5-dione (PubChem CID 88959271) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 8-methoxy-2,6,6-trimethyloctane-3,5-dione.

Molecular Properties

Compound Name8-methoxy-2,6,6-trimethyloctane-3,5-dione
PubChem CID88959271
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name8-methoxy-2,6,6-trimethyloctane-3,5-dione
SMILESCOCCC(C)(C)C(=O)CC(=O)C(C)C
InChIInChI=1S/C12H22O3/c1-9(2)10(13)8-11(14)12(3,4)6-7-15-5/h9H,6-8H2,1-5H3
InChIKeyWKIAIVZBFKWBEP-UHFFFAOYSA-N
XLogP2.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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
2,6,6-trimethyloctane-3,5-dione
CID 87814005
4-methoxy-N,2,2-trimethylbutanamide
CID 90785811
4-methoxy-2-methyl-2-(4-methylpentan-2-ylamino)butanoic acid
CID 115000588
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methylpentan-3-one
CID 176767842
methyl 5-methoxy-3,3-dimethylpentanoate
CID 153309889
methyl 5-methoxy-2,2-dimethylpentanoate
CID 89066099
N-(4-methoxy-2,2-dimethylbutyl)-2-propan-2-yloxyacetamide
CID 104625347
2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]-4-methoxy-2-methylbutanoic acid
CID 114999475
(4-methoxy-2-methylbutan-2-yl) 2,2,4,4-tetramethylpentanoate
CID 137404264
4-methoxy-2-(3-methoxypropylamino)-2-methylbutanoic acid
CID 114998801
N-(4-methoxy-2,2-dimethylbutyl)acetamide
CID 104625400

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2,6,6-trimethyloctane-3,5-dione?
The IUPAC name of 8-methoxy-2,6,6-trimethyloctane-3,5-dione (CID 88959271) is 8-methoxy-2,6,6-trimethyloctane-3,5-dione.
What is the SMILES notation for 8-methoxy-2,6,6-trimethyloctane-3,5-dione?
The canonical SMILES for 8-methoxy-2,6,6-trimethyloctane-3,5-dione is COCCC(C)(C)C(=O)CC(=O)C(C)C.
What is the InChIKey of 8-methoxy-2,6,6-trimethyloctane-3,5-dione?
The InChIKey is WKIAIVZBFKWBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-9(2)10(13)8-11(14)12(3,4)6-7-15-5/h9H,6-8H2,1-5H3.
What are the key properties of 8-methoxy-2,6,6-trimethyloctane-3,5-dione?
8-methoxy-2,6,6-trimethyloctane-3,5-dione has a molecular weight of 214.30 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2,6,6-trimethyloctane-3,5-dione is sourced from PubChem (CID 88959271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).