methyl 4-methoxybutanoate

C6H12O3 — CID 542317

IUPACmethyl 4-methoxybutanoate
SMILESCOCCCC(=O)OC
InChIInChI=1S/C6H12O3/c1-8-5-3-4-6(7)9-2/h3-5H2,1-2H3
InChIKeyVHDGWXQBVWAMJA-UHFFFAOYSA-N
MW132.16 g/mol
LogP0.59
Rot. Bonds4

About methyl 4-methoxybutanoate

methyl 4-methoxybutanoate (PubChem CID 542317) has the molecular formula C6H12O3 and a molecular weight of 132.16 g/mol. Its IUPAC name is methyl 4-methoxybutanoate.

Molecular Properties

Compound Namemethyl 4-methoxybutanoate
PubChem CID542317
Molecular FormulaC6H12O3
Molecular Weight132.16 g/mol
Exact Mass132.08
IUPAC Namemethyl 4-methoxybutanoate
SMILESCOCCCC(=O)OC
InChIInChI=1S/C6H12O3/c1-8-5-3-4-6(7)9-2/h3-5H2,1-2H3
InChIKeyVHDGWXQBVWAMJA-UHFFFAOYSA-N
XLogP0.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.16
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxybutanoate?
The IUPAC name of methyl 4-methoxybutanoate (CID 542317) is methyl 4-methoxybutanoate.
What is the SMILES notation for methyl 4-methoxybutanoate?
The canonical SMILES for methyl 4-methoxybutanoate is COCCCC(=O)OC.
What is the InChIKey of methyl 4-methoxybutanoate?
The InChIKey is VHDGWXQBVWAMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3/c1-8-5-3-4-6(7)9-2/h3-5H2,1-2H3.
What are the key properties of methyl 4-methoxybutanoate?
methyl 4-methoxybutanoate has a molecular weight of 132.16 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxybutanoate is sourced from PubChem (CID 542317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).