methyl 3-(1-ethoxypropoxy)-2,2-dimethylpropanoate

C11H22O4 — CID 143964755

IUPACmethyl 3-(1-ethoxypropoxy)-2,2-dimethylpropanoate
SMILESCCOC(CC)OCC(C)(C)C(=O)OC
InChIInChI=1S/C11H22O4/c1-6-9(14-7-2)15-8-11(3,4)10(12)13-5/h9H,6-8H2,1-5H3
InChIKeyPBDKGJOVXRQJMX-UHFFFAOYSA-N
MW218.29 g/mol
LogP1.97
Rot. Bonds7

About methyl 3-(1-ethoxypropoxy)-2,2-dimethylpropanoate

methyl 3-(1-ethoxypropoxy)-2,2-dimethylpropanoate (PubChem CID 143964755) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is methyl 3-(1-ethoxypropoxy)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(1-ethoxypropoxy)-2,2-dimethylpropanoate
PubChem CID143964755
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Namemethyl 3-(1-ethoxypropoxy)-2,2-dimethylpropanoate
SMILESCCOC(CC)OCC(C)(C)C(=O)OC
InChIInChI=1S/C11H22O4/c1-6-9(14-7-2)15-8-11(3,4)10(12)13-5/h9H,6-8H2,1-5H3
InChIKeyPBDKGJOVXRQJMX-UHFFFAOYSA-N
XLogP1.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 51.97
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 3-(1-ethoxypropoxy)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(1-ethoxypropoxy)-2,2-dimethylpropanoate (CID 143964755) is methyl 3-(1-ethoxypropoxy)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(1-ethoxypropoxy)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(1-ethoxypropoxy)-2,2-dimethylpropanoate is CCOC(CC)OCC(C)(C)C(=O)OC.
What is the InChIKey of methyl 3-(1-ethoxypropoxy)-2,2-dimethylpropanoate?
The InChIKey is PBDKGJOVXRQJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-6-9(14-7-2)15-8-11(3,4)10(12)13-5/h9H,6-8H2,1-5H3.
What are the key properties of methyl 3-(1-ethoxypropoxy)-2,2-dimethylpropanoate?
methyl 3-(1-ethoxypropoxy)-2,2-dimethylpropanoate has a molecular weight of 218.29 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-ethoxypropoxy)-2,2-dimethylpropanoate is sourced from PubChem (CID 143964755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).