diethyl 2-(2-oxo-1-oxaspiro[4.5]decan-3-yl)propanedioate

C16H24O6 — CID 86037806

IUPACdiethyl 2-(2-oxo-1-oxaspiro[4.5]decan-3-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1CC2(CCCCC2)OC1=O
InChIInChI=1S/C16H24O6/c1-3-20-14(18)12(15(19)21-4-2)11-10-16(22-13(11)17)8-6-5-7-9-16/h11-12H,3-10H2,1-2H3
InChIKeyIGRJVUKBZYBNDR-UHFFFAOYSA-N
MW312.36 g/mol
LogP1.99
Rot. Bonds5

About diethyl 2-(2-oxo-1-oxaspiro[4.5]decan-3-yl)propanedioate

diethyl 2-(2-oxo-1-oxaspiro[4.5]decan-3-yl)propanedioate (PubChem CID 86037806) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is diethyl 2-(2-oxo-1-oxaspiro[4.5]decan-3-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-oxo-1-oxaspiro[4.5]decan-3-yl)propanedioate
PubChem CID86037806
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Namediethyl 2-(2-oxo-1-oxaspiro[4.5]decan-3-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1CC2(CCCCC2)OC1=O
InChIInChI=1S/C16H24O6/c1-3-20-14(18)12(15(19)21-4-2)11-10-16(22-13(11)17)8-6-5-7-9-16/h11-12H,3-10H2,1-2H3
InChIKeyIGRJVUKBZYBNDR-UHFFFAOYSA-N
XLogP1.99
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(3R,5S)-5-chloro-5-methyl-2-oxooxan-3-yl]propanedioate
CID 102129158
3-methyl-1-oxaspiro[4.4]nonan-2-one
CID 11804975
(2-oxo-1-oxaspiro[4.5]decan-3-yl) 2-methylprop-2-enoate
CID 131854230
3-propanoyl-1-oxaspiro[5.5]undecane-2,4-dione
CID 54571082
diethyl 2-(1-oxaspiro[4.4]nonan-2-ylmethyl)propanedioate
CID 102899337
ethyl 2-(1-hydroxycyclononyl)propanoate
CID 15353413
ethyl 3-oxospiro[1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-7,1'-cyclohexane]-5-carboxylate
CID 118738573
ethyl (E)-3-(1-oxaspiro[4.5]decan-3-yl)prop-2-enoate
CID 168932647
ethyl (5R,7R)-4,8-dioxadispiro[4.1.47.35]tetradecane-13-carboxylate
CID 15833866
ethyl 6-chloro-2-oxo-1-oxaspiro[4.5]decane-3-carboxylate
CID 71401178
ethyl 2-fluoro-2-(1-hydroxycycloheptyl)acetate
CID 79366378
ethyl 1-oxaspiro[4.5]decane-7-carboxylate
CID 70215305

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-oxo-1-oxaspiro[4.5]decan-3-yl)propanedioate?
The IUPAC name of diethyl 2-(2-oxo-1-oxaspiro[4.5]decan-3-yl)propanedioate (CID 86037806) is diethyl 2-(2-oxo-1-oxaspiro[4.5]decan-3-yl)propanedioate.
What is the SMILES notation for diethyl 2-(2-oxo-1-oxaspiro[4.5]decan-3-yl)propanedioate?
The canonical SMILES for diethyl 2-(2-oxo-1-oxaspiro[4.5]decan-3-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C1CC2(CCCCC2)OC1=O.
What is the InChIKey of diethyl 2-(2-oxo-1-oxaspiro[4.5]decan-3-yl)propanedioate?
The InChIKey is IGRJVUKBZYBNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O6/c1-3-20-14(18)12(15(19)21-4-2)11-10-16(22-13(11)17)8-6-5-7-9-16/h11-12H,3-10H2,1-2H3.
What are the key properties of diethyl 2-(2-oxo-1-oxaspiro[4.5]decan-3-yl)propanedioate?
diethyl 2-(2-oxo-1-oxaspiro[4.5]decan-3-yl)propanedioate has a molecular weight of 312.36 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-oxo-1-oxaspiro[4.5]decan-3-yl)propanedioate is sourced from PubChem (CID 86037806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).