1,1-dimethoxy-4-methylpentan-2-one

C8H16O3 — CID 14813836

IUPAC1,1-dimethoxy-4-methylpentan-2-one
SMILESCOC(OC)C(=O)CC(C)C
InChIInChI=1S/C8H16O3/c1-6(2)5-7(9)8(10-3)11-4/h6,8H,5H2,1-4H3
InChIKeyBXYDWHRNRGRIGT-UHFFFAOYSA-N
MW160.21 g/mol
LogP1.22
Rot. Bonds5

About 1,1-dimethoxy-4-methylpentan-2-one

1,1-dimethoxy-4-methylpentan-2-one (PubChem CID 14813836) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is 1,1-dimethoxy-4-methylpentan-2-one.

Molecular Properties

Compound Name1,1-dimethoxy-4-methylpentan-2-one
PubChem CID14813836
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Name1,1-dimethoxy-4-methylpentan-2-one
SMILESCOC(OC)C(=O)CC(C)C
InChIInChI=1S/C8H16O3/c1-6(2)5-7(9)8(10-3)11-4/h6,8H,5H2,1-4H3
InChIKeyBXYDWHRNRGRIGT-UHFFFAOYSA-N
XLogP1.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxy-4-methylpentan-2-one?
The IUPAC name of 1,1-dimethoxy-4-methylpentan-2-one (CID 14813836) is 1,1-dimethoxy-4-methylpentan-2-one.
What is the SMILES notation for 1,1-dimethoxy-4-methylpentan-2-one?
The canonical SMILES for 1,1-dimethoxy-4-methylpentan-2-one is COC(OC)C(=O)CC(C)C.
What is the InChIKey of 1,1-dimethoxy-4-methylpentan-2-one?
The InChIKey is BXYDWHRNRGRIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3/c1-6(2)5-7(9)8(10-3)11-4/h6,8H,5H2,1-4H3.
What are the key properties of 1,1-dimethoxy-4-methylpentan-2-one?
1,1-dimethoxy-4-methylpentan-2-one has a molecular weight of 160.21 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxy-4-methylpentan-2-one is sourced from PubChem (CID 14813836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).