diethyl 2-[1-(oxan-2-yl)ethyl]propanedioate

C14H24O5 — CID 122214309

IUPACdiethyl 2-[1-(oxan-2-yl)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)C1CCCCO1
InChIInChI=1S/C14H24O5/c1-4-17-13(15)12(14(16)18-5-2)10(3)11-8-6-7-9-19-11/h10-12H,4-9H2,1-3H3
InChIKeyYYJJZAIURUCYIU-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.93
Rot. Bonds6

About diethyl 2-[1-(oxan-2-yl)ethyl]propanedioate

diethyl 2-[1-(oxan-2-yl)ethyl]propanedioate (PubChem CID 122214309) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is diethyl 2-[1-(oxan-2-yl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-(oxan-2-yl)ethyl]propanedioate
PubChem CID122214309
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Namediethyl 2-[1-(oxan-2-yl)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)C1CCCCO1
InChIInChI=1S/C14H24O5/c1-4-17-13(15)12(14(16)18-5-2)10(3)11-8-6-7-9-19-11/h10-12H,4-9H2,1-3H3
InChIKeyYYJJZAIURUCYIU-UHFFFAOYSA-N
XLogP1.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-(oxan-2-yl)ethyl]propanedioate?
The IUPAC name of diethyl 2-[1-(oxan-2-yl)ethyl]propanedioate (CID 122214309) is diethyl 2-[1-(oxan-2-yl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[1-(oxan-2-yl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-[1-(oxan-2-yl)ethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(C)C1CCCCO1.
What is the InChIKey of diethyl 2-[1-(oxan-2-yl)ethyl]propanedioate?
The InChIKey is YYJJZAIURUCYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5/c1-4-17-13(15)12(14(16)18-5-2)10(3)11-8-6-7-9-19-11/h10-12H,4-9H2,1-3H3.
What are the key properties of diethyl 2-[1-(oxan-2-yl)ethyl]propanedioate?
diethyl 2-[1-(oxan-2-yl)ethyl]propanedioate has a molecular weight of 272.34 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-(oxan-2-yl)ethyl]propanedioate is sourced from PubChem (CID 122214309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).