methyl 4,4-dimethoxy-2-methylbutanoate

C8H16O4 — CID 12809173

IUPACmethyl 4,4-dimethoxy-2-methylbutanoate
SMILESCOC(=O)C(C)CC(OC)OC
InChIInChI=1S/C8H16O4/c1-6(8(9)12-4)5-7(10-2)11-3/h6-7H,5H2,1-4H3
InChIKeyKMMQAUHTIMPGJB-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.80
Rot. Bonds5

About methyl 4,4-dimethoxy-2-methylbutanoate

methyl 4,4-dimethoxy-2-methylbutanoate (PubChem CID 12809173) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is methyl 4,4-dimethoxy-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 4,4-dimethoxy-2-methylbutanoate
PubChem CID12809173
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Namemethyl 4,4-dimethoxy-2-methylbutanoate
SMILESCOC(=O)C(C)CC(OC)OC
InChIInChI=1S/C8H16O4/c1-6(8(9)12-4)5-7(10-2)11-3/h6-7H,5H2,1-4H3
InChIKeyKMMQAUHTIMPGJB-UHFFFAOYSA-N
XLogP0.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 4,4-dimethoxy-2-methylbutanoate?
The IUPAC name of methyl 4,4-dimethoxy-2-methylbutanoate (CID 12809173) is methyl 4,4-dimethoxy-2-methylbutanoate.
What is the SMILES notation for methyl 4,4-dimethoxy-2-methylbutanoate?
The canonical SMILES for methyl 4,4-dimethoxy-2-methylbutanoate is COC(=O)C(C)CC(OC)OC.
What is the InChIKey of methyl 4,4-dimethoxy-2-methylbutanoate?
The InChIKey is KMMQAUHTIMPGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-6(8(9)12-4)5-7(10-2)11-3/h6-7H,5H2,1-4H3.
What are the key properties of methyl 4,4-dimethoxy-2-methylbutanoate?
methyl 4,4-dimethoxy-2-methylbutanoate has a molecular weight of 176.21 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-dimethoxy-2-methylbutanoate is sourced from PubChem (CID 12809173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).