ethyl 3,3,3-triethoxypropanoate

C11H22O5 — CID 10933407

IUPACethyl 3,3,3-triethoxypropanoate
SMILESCCOC(=O)CC(OCC)(OCC)OCC
InChIInChI=1S/C11H22O5/c1-5-13-10(12)9-11(14-6-2,15-7-3)16-8-4/h5-9H2,1-4H3
InChIKeyPIVYSIAHRZAYMK-UHFFFAOYSA-N
MW234.29 g/mol
LogP1.70
Rot. Bonds9

About ethyl 3,3,3-triethoxypropanoate

ethyl 3,3,3-triethoxypropanoate (PubChem CID 10933407) has the molecular formula C11H22O5 and a molecular weight of 234.29 g/mol. Its IUPAC name is ethyl 3,3,3-triethoxypropanoate.

Molecular Properties

Compound Nameethyl 3,3,3-triethoxypropanoate
PubChem CID10933407
Molecular FormulaC11H22O5
Molecular Weight234.29 g/mol
Exact Mass234.15
IUPAC Nameethyl 3,3,3-triethoxypropanoate
SMILESCCOC(=O)CC(OCC)(OCC)OCC
InChIInChI=1S/C11H22O5/c1-5-13-10(12)9-11(14-6-2,15-7-3)16-8-4/h5-9H2,1-4H3
InChIKeyPIVYSIAHRZAYMK-UHFFFAOYSA-N
XLogP1.70
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.70
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 ethyl 3,3,3-triethoxypropanoate?
The IUPAC name of ethyl 3,3,3-triethoxypropanoate (CID 10933407) is ethyl 3,3,3-triethoxypropanoate.
What is the SMILES notation for ethyl 3,3,3-triethoxypropanoate?
The canonical SMILES for ethyl 3,3,3-triethoxypropanoate is CCOC(=O)CC(OCC)(OCC)OCC.
What is the InChIKey of ethyl 3,3,3-triethoxypropanoate?
The InChIKey is PIVYSIAHRZAYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O5/c1-5-13-10(12)9-11(14-6-2,15-7-3)16-8-4/h5-9H2,1-4H3.
What are the key properties of ethyl 3,3,3-triethoxypropanoate?
ethyl 3,3,3-triethoxypropanoate has a molecular weight of 234.29 g/mol, XLogP of 1.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-triethoxypropanoate is sourced from PubChem (CID 10933407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).