methyl 3,3,3-trimethoxypropanoate

C7H14O5 — CID 14860743

IUPACmethyl 3,3,3-trimethoxypropanoate
SMILESCOC(=O)CC(OC)(OC)OC
InChIInChI=1S/C7H14O5/c1-9-6(8)5-7(10-2,11-3)12-4/h5H2,1-4H3
InChIKeyVSDRPRFMFHTAAU-UHFFFAOYSA-N
MW178.18 g/mol
LogP0.14
Rot. Bonds5

About methyl 3,3,3-trimethoxypropanoate

methyl 3,3,3-trimethoxypropanoate (PubChem CID 14860743) has the molecular formula C7H14O5 and a molecular weight of 178.18 g/mol. Its IUPAC name is methyl 3,3,3-trimethoxypropanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trimethoxypropanoate
PubChem CID14860743
Molecular FormulaC7H14O5
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Namemethyl 3,3,3-trimethoxypropanoate
SMILESCOC(=O)CC(OC)(OC)OC
InChIInChI=1S/C7H14O5/c1-9-6(8)5-7(10-2,11-3)12-4/h5H2,1-4H3
InChIKeyVSDRPRFMFHTAAU-UHFFFAOYSA-N
XLogP0.14
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3,3,3-trimethoxypropanoate?
The IUPAC name of methyl 3,3,3-trimethoxypropanoate (CID 14860743) is methyl 3,3,3-trimethoxypropanoate.
What is the SMILES notation for methyl 3,3,3-trimethoxypropanoate?
The canonical SMILES for methyl 3,3,3-trimethoxypropanoate is COC(=O)CC(OC)(OC)OC.
What is the InChIKey of methyl 3,3,3-trimethoxypropanoate?
The InChIKey is VSDRPRFMFHTAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O5/c1-9-6(8)5-7(10-2,11-3)12-4/h5H2,1-4H3.
What are the key properties of methyl 3,3,3-trimethoxypropanoate?
methyl 3,3,3-trimethoxypropanoate has a molecular weight of 178.18 g/mol, XLogP of 0.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trimethoxypropanoate is sourced from PubChem (CID 14860743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).