methyl 7-oxo-1,4-dioxaspiro[4.5]decane-8-carboxylate

C10H14O5 — CID 86116665

IUPACmethyl 7-oxo-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCOC(=O)C1CCC2(CC1=O)OCCO2
InChIInChI=1S/C10H14O5/c1-13-9(12)7-2-3-10(6-8(7)11)14-4-5-15-10/h7H,2-6H2,1H3
InChIKeyDHQFKRNFIRVNQH-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.27
Rot. Bonds1

About methyl 7-oxo-1,4-dioxaspiro[4.5]decane-8-carboxylate

methyl 7-oxo-1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 86116665) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is methyl 7-oxo-1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Namemethyl 7-oxo-1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID86116665
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Namemethyl 7-oxo-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCOC(=O)C1CCC2(CC1=O)OCCO2
InChIInChI=1S/C10H14O5/c1-13-9(12)7-2-3-10(6-8(7)11)14-4-5-15-10/h7H,2-6H2,1H3
InChIKeyDHQFKRNFIRVNQH-UHFFFAOYSA-N
XLogP0.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.27
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 methyl 7-oxo-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of methyl 7-oxo-1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 86116665) is methyl 7-oxo-1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for methyl 7-oxo-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for methyl 7-oxo-1,4-dioxaspiro[4.5]decane-8-carboxylate is COC(=O)C1CCC2(CC1=O)OCCO2.
What is the InChIKey of methyl 7-oxo-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is DHQFKRNFIRVNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-13-9(12)7-2-3-10(6-8(7)11)14-4-5-15-10/h7H,2-6H2,1H3.
What are the key properties of methyl 7-oxo-1,4-dioxaspiro[4.5]decane-8-carboxylate?
methyl 7-oxo-1,4-dioxaspiro[4.5]decane-8-carboxylate has a molecular weight of 214.22 g/mol, XLogP of 0.27, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-oxo-1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 86116665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).