4,4-dimethoxy-2,5-dimethylhexan-3-one

C10H20O3 — CID 21326054

IUPAC4,4-dimethoxy-2,5-dimethylhexan-3-one
SMILESCOC(OC)(C(=O)C(C)C)C(C)C
InChIInChI=1S/C10H20O3/c1-7(2)9(11)10(12-5,13-6)8(3)4/h7-8H,1-6H3
InChIKeyKWFRNVTUTFPAFY-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.86
Rot. Bonds5

About 4,4-dimethoxy-2,5-dimethylhexan-3-one

4,4-dimethoxy-2,5-dimethylhexan-3-one (PubChem CID 21326054) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 4,4-dimethoxy-2,5-dimethylhexan-3-one.

Molecular Properties

Compound Name4,4-dimethoxy-2,5-dimethylhexan-3-one
PubChem CID21326054
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name4,4-dimethoxy-2,5-dimethylhexan-3-one
SMILESCOC(OC)(C(=O)C(C)C)C(C)C
InChIInChI=1S/C10H20O3/c1-7(2)9(11)10(12-5,13-6)8(3)4/h7-8H,1-6H3
InChIKeyKWFRNVTUTFPAFY-UHFFFAOYSA-N
XLogP1.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-2,5-dimethylhexan-3-one?
The IUPAC name of 4,4-dimethoxy-2,5-dimethylhexan-3-one (CID 21326054) is 4,4-dimethoxy-2,5-dimethylhexan-3-one.
What is the SMILES notation for 4,4-dimethoxy-2,5-dimethylhexan-3-one?
The canonical SMILES for 4,4-dimethoxy-2,5-dimethylhexan-3-one is COC(OC)(C(=O)C(C)C)C(C)C.
What is the InChIKey of 4,4-dimethoxy-2,5-dimethylhexan-3-one?
The InChIKey is KWFRNVTUTFPAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-7(2)9(11)10(12-5,13-6)8(3)4/h7-8H,1-6H3.
What are the key properties of 4,4-dimethoxy-2,5-dimethylhexan-3-one?
4,4-dimethoxy-2,5-dimethylhexan-3-one has a molecular weight of 188.27 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-2,5-dimethylhexan-3-one is sourced from PubChem (CID 21326054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).