3-O-(2-ethoxyethyl) 1-O-ethyl 2,2-diethylpropanedioate

C13H24O5 — CID 91696123

IUPAC3-O-(2-ethoxyethyl) 1-O-ethyl 2,2-diethylpropanedioate
SMILESCCOCCOC(=O)C(CC)(CC)C(=O)OCC
InChIInChI=1S/C13H24O5/c1-5-13(6-2,11(14)17-8-4)12(15)18-10-9-16-7-3/h5-10H2,1-4H3
InChIKeyBUGUAXBWWKSCSM-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.94
Rot. Bonds9

About 3-O-(2-ethoxyethyl) 1-O-ethyl 2,2-diethylpropanedioate

3-O-(2-ethoxyethyl) 1-O-ethyl 2,2-diethylpropanedioate (PubChem CID 91696123) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-O-(2-ethoxyethyl) 1-O-ethyl 2,2-diethylpropanedioate.

Molecular Properties

Compound Name3-O-(2-ethoxyethyl) 1-O-ethyl 2,2-diethylpropanedioate
PubChem CID91696123
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Name3-O-(2-ethoxyethyl) 1-O-ethyl 2,2-diethylpropanedioate
SMILESCCOCCOC(=O)C(CC)(CC)C(=O)OCC
InChIInChI=1S/C13H24O5/c1-5-13(6-2,11(14)17-8-4)12(15)18-10-9-16-7-3/h5-10H2,1-4H3
InChIKeyBUGUAXBWWKSCSM-UHFFFAOYSA-N
XLogP1.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-(2-ethoxyethyl) 1-O-ethyl 2,2-diethylpropanedioate?
The IUPAC name of 3-O-(2-ethoxyethyl) 1-O-ethyl 2,2-diethylpropanedioate (CID 91696123) is 3-O-(2-ethoxyethyl) 1-O-ethyl 2,2-diethylpropanedioate.
What is the SMILES notation for 3-O-(2-ethoxyethyl) 1-O-ethyl 2,2-diethylpropanedioate?
The canonical SMILES for 3-O-(2-ethoxyethyl) 1-O-ethyl 2,2-diethylpropanedioate is CCOCCOC(=O)C(CC)(CC)C(=O)OCC.
What is the InChIKey of 3-O-(2-ethoxyethyl) 1-O-ethyl 2,2-diethylpropanedioate?
The InChIKey is BUGUAXBWWKSCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-5-13(6-2,11(14)17-8-4)12(15)18-10-9-16-7-3/h5-10H2,1-4H3.
What are the key properties of 3-O-(2-ethoxyethyl) 1-O-ethyl 2,2-diethylpropanedioate?
3-O-(2-ethoxyethyl) 1-O-ethyl 2,2-diethylpropanedioate has a molecular weight of 260.33 g/mol, XLogP of 1.94, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-ethoxyethyl) 1-O-ethyl 2,2-diethylpropanedioate is sourced from PubChem (CID 91696123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).