diethyl 2-(2-hydroxyspiro[2.5]octan-2-yl)propanedioate

C15H24O5 — CID 12709511

IUPACdiethyl 2-(2-hydroxyspiro[2.5]octan-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1(O)CC12CCCCC2
InChIInChI=1S/C15H24O5/c1-3-19-12(16)11(13(17)20-4-2)15(18)10-14(15)8-6-5-7-9-14/h11,18H,3-10H2,1-2H3
InChIKeyXCIGVYHGMHYAPC-UHFFFAOYSA-N
MW284.35 g/mol
LogP1.81
Rot. Bonds5

About diethyl 2-(2-hydroxyspiro[2.5]octan-2-yl)propanedioate

diethyl 2-(2-hydroxyspiro[2.5]octan-2-yl)propanedioate (PubChem CID 12709511) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is diethyl 2-(2-hydroxyspiro[2.5]octan-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-hydroxyspiro[2.5]octan-2-yl)propanedioate
PubChem CID12709511
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Namediethyl 2-(2-hydroxyspiro[2.5]octan-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1(O)CC12CCCCC2
InChIInChI=1S/C15H24O5/c1-3-19-12(16)11(13(17)20-4-2)15(18)10-14(15)8-6-5-7-9-14/h11,18H,3-10H2,1-2H3
InChIKeyXCIGVYHGMHYAPC-UHFFFAOYSA-N
XLogP1.81
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
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-(2-hydroxyspiro[2.5]octan-2-yl)propanedioate?
The IUPAC name of diethyl 2-(2-hydroxyspiro[2.5]octan-2-yl)propanedioate (CID 12709511) is diethyl 2-(2-hydroxyspiro[2.5]octan-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(2-hydroxyspiro[2.5]octan-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(2-hydroxyspiro[2.5]octan-2-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C1(O)CC12CCCCC2.
What is the InChIKey of diethyl 2-(2-hydroxyspiro[2.5]octan-2-yl)propanedioate?
The InChIKey is XCIGVYHGMHYAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O5/c1-3-19-12(16)11(13(17)20-4-2)15(18)10-14(15)8-6-5-7-9-14/h11,18H,3-10H2,1-2H3.
What are the key properties of diethyl 2-(2-hydroxyspiro[2.5]octan-2-yl)propanedioate?
diethyl 2-(2-hydroxyspiro[2.5]octan-2-yl)propanedioate has a molecular weight of 284.35 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-hydroxyspiro[2.5]octan-2-yl)propanedioate is sourced from PubChem (CID 12709511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).