4,4-dimethoxy-3-methylpentan-2-one

C8H16O3 — CID 90464401

IUPAC4,4-dimethoxy-3-methylpentan-2-one
SMILESCOC(C)(OC)C(C)C(C)=O
InChIInChI=1S/C8H16O3/c1-6(7(2)9)8(3,10-4)11-5/h6H,1-5H3
InChIKeyAURVWWYCMLFVAH-UHFFFAOYSA-N
MW160.21 g/mol
LogP1.22
Rot. Bonds4

About 4,4-dimethoxy-3-methylpentan-2-one

4,4-dimethoxy-3-methylpentan-2-one (PubChem CID 90464401) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is 4,4-dimethoxy-3-methylpentan-2-one.

Molecular Properties

Compound Name4,4-dimethoxy-3-methylpentan-2-one
PubChem CID90464401
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name4,4-dimethoxy-3-methylpentan-2-one
SMILESCOC(C)(OC)C(C)C(C)=O
InChIInChI=1S/C8H16O3/c1-6(7(2)9)8(3,10-4)11-5/h6H,1-5H3
InChIKeyAURVWWYCMLFVAH-UHFFFAOYSA-N
XLogP1.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4,4-dimethoxy-3-methylpentan-2-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

3-methoxy-3,4-dimethylpentan-2-one
CID 83225040
1-methoxyethane-1,1-diol;propan-2-one
CID 88831633
3-(3-methoxy-3-methylbutoxy)butan-2-one
CID 58421308
3-amino-4-methoxypentan-2-one
CID 58914399
dimethyl 2-(1-aminoethyl)-2-methylpropanedioate
CID 154853473
propan-2-yl (2R)-2,3,3-trimethylbutanoate
CID 59132044
2,2-diamino-3-methyl-4-oxopentanoic acid
CID 23065100
4,4-dimethoxy-2,5-dimethylhexan-3-one
CID 21326054
3,4-dimethoxyhexane-2,5-dione;molecular iodine
CID 162151114
2,2-dimethylpropane;2-methoxy-2-methylpropane;methyl acetate
CID 161359364
dipropan-2-yl 2,3-dimethoxy-2,3-dimethylbutanedioate
CID 139989252
methyl 2-methoxy-2,3-dimethylbutanoate
CID 59972485

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-3-methylpentan-2-one?
The IUPAC name of 4,4-dimethoxy-3-methylpentan-2-one (CID 90464401) is 4,4-dimethoxy-3-methylpentan-2-one.
What is the SMILES notation for 4,4-dimethoxy-3-methylpentan-2-one?
The canonical SMILES for 4,4-dimethoxy-3-methylpentan-2-one is COC(C)(OC)C(C)C(C)=O.
What is the InChIKey of 4,4-dimethoxy-3-methylpentan-2-one?
The InChIKey is AURVWWYCMLFVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-6(7(2)9)8(3,10-4)11-5/h6H,1-5H3.
What are the key properties of 4,4-dimethoxy-3-methylpentan-2-one?
4,4-dimethoxy-3-methylpentan-2-one has a molecular weight of 160.21 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-3-methylpentan-2-one is sourced from PubChem (CID 90464401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).