diethyl 2-(1-oxaspiro[4.4]nonan-2-ylmethyl)propanedioate

C16H26O5 — CID 102899337

IUPACdiethyl 2-(1-oxaspiro[4.4]nonan-2-ylmethyl)propanedioate
SMILESCCOC(=O)C(CC1CCC2(CCCC2)O1)C(=O)OCC
InChIInChI=1S/C16H26O5/c1-3-19-14(17)13(15(18)20-4-2)11-12-7-10-16(21-12)8-5-6-9-16/h12-13H,3-11H2,1-2H3
InChIKeyWUNZXKACQHKYRI-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.61
Rot. Bonds6

About diethyl 2-(1-oxaspiro[4.4]nonan-2-ylmethyl)propanedioate

diethyl 2-(1-oxaspiro[4.4]nonan-2-ylmethyl)propanedioate (PubChem CID 102899337) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is diethyl 2-(1-oxaspiro[4.4]nonan-2-ylmethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1-oxaspiro[4.4]nonan-2-ylmethyl)propanedioate
PubChem CID102899337
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Namediethyl 2-(1-oxaspiro[4.4]nonan-2-ylmethyl)propanedioate
SMILESCCOC(=O)C(CC1CCC2(CCCC2)O1)C(=O)OCC
InChIInChI=1S/C16H26O5/c1-3-19-14(17)13(15(18)20-4-2)11-12-7-10-16(21-12)8-5-6-9-16/h12-13H,3-11H2,1-2H3
InChIKeyWUNZXKACQHKYRI-UHFFFAOYSA-N
XLogP2.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.61
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-oxaspiro[4.4]nonan-2-ylmethyl)propanedioate?
The IUPAC name of diethyl 2-(1-oxaspiro[4.4]nonan-2-ylmethyl)propanedioate (CID 102899337) is diethyl 2-(1-oxaspiro[4.4]nonan-2-ylmethyl)propanedioate.
What is the SMILES notation for diethyl 2-(1-oxaspiro[4.4]nonan-2-ylmethyl)propanedioate?
The canonical SMILES for diethyl 2-(1-oxaspiro[4.4]nonan-2-ylmethyl)propanedioate is CCOC(=O)C(CC1CCC2(CCCC2)O1)C(=O)OCC.
What is the InChIKey of diethyl 2-(1-oxaspiro[4.4]nonan-2-ylmethyl)propanedioate?
The InChIKey is WUNZXKACQHKYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O5/c1-3-19-14(17)13(15(18)20-4-2)11-12-7-10-16(21-12)8-5-6-9-16/h12-13H,3-11H2,1-2H3.
What are the key properties of diethyl 2-(1-oxaspiro[4.4]nonan-2-ylmethyl)propanedioate?
diethyl 2-(1-oxaspiro[4.4]nonan-2-ylmethyl)propanedioate has a molecular weight of 298.38 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-oxaspiro[4.4]nonan-2-ylmethyl)propanedioate is sourced from PubChem (CID 102899337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).