methyl 4-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate

C10H14O5 — CID 178078326

IUPACmethyl 4-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate
SMILESCOC(=O)C1COC2(CCOCC2)C1=O
InChIInChI=1S/C10H14O5/c1-13-9(12)7-6-15-10(8(7)11)2-4-14-5-3-10/h7H,2-6H2,1H3
InChIKeyFAVPBSLQFCHKFR-UHFFFAOYSA-N
MW214.22 g/mol
LogP-0.08
Rot. Bonds1

About methyl 4-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate

methyl 4-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate (PubChem CID 178078326) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is methyl 4-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate
PubChem CID178078326
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Namemethyl 4-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate
SMILESCOC(=O)C1COC2(CCOCC2)C1=O
InChIInChI=1S/C10H14O5/c1-13-9(12)7-6-15-10(8(7)11)2-4-14-5-3-10/h7H,2-6H2,1H3
InChIKeyFAVPBSLQFCHKFR-UHFFFAOYSA-N
XLogP-0.08
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 ≤ 5-0.08
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 4-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate?
The IUPAC name of methyl 4-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate (CID 178078326) is methyl 4-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for methyl 4-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for methyl 4-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate is COC(=O)C1COC2(CCOCC2)C1=O.
What is the InChIKey of methyl 4-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate?
The InChIKey is FAVPBSLQFCHKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-13-9(12)7-6-15-10(8(7)11)2-4-14-5-3-10/h7H,2-6H2,1H3.
What are the key properties of methyl 4-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate?
methyl 4-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate has a molecular weight of 214.22 g/mol, XLogP of -0.08, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 178078326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).