methyl 2-(2-methoxyacetyl)-7-oxaspiro[3.5]nonane-2-carboxylate

C13H20O5 — CID 79554112

IUPACmethyl 2-(2-methoxyacetyl)-7-oxaspiro[3.5]nonane-2-carboxylate
SMILESCOCC(=O)C1(C(=O)OC)CC2(CCOCC2)C1
InChIInChI=1S/C13H20O5/c1-16-7-10(14)13(11(15)17-2)8-12(9-13)3-5-18-6-4-12/h3-9H2,1-2H3
InChIKeyNEYBJBZCWSVOST-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.95
Rot. Bonds4

About methyl 2-(2-methoxyacetyl)-7-oxaspiro[3.5]nonane-2-carboxylate

methyl 2-(2-methoxyacetyl)-7-oxaspiro[3.5]nonane-2-carboxylate (PubChem CID 79554112) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl 2-(2-methoxyacetyl)-7-oxaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-methoxyacetyl)-7-oxaspiro[3.5]nonane-2-carboxylate
PubChem CID79554112
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namemethyl 2-(2-methoxyacetyl)-7-oxaspiro[3.5]nonane-2-carboxylate
SMILESCOCC(=O)C1(C(=O)OC)CC2(CCOCC2)C1
InChIInChI=1S/C13H20O5/c1-16-7-10(14)13(11(15)17-2)8-12(9-13)3-5-18-6-4-12/h3-9H2,1-2H3
InChIKeyNEYBJBZCWSVOST-UHFFFAOYSA-N
XLogP0.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.95
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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Related Compounds

methyl 5-acetylspiro[2.3]hexane-5-carboxylate
CID 79560182
methyl 4-(2-oxoethyl)oxane-4-carboxylate
CID 58468045
(4-methoxycarbonyloxan-4-yl)azanium
CID 34178932
1-(2-methoxyacetyl)cyclobutane-1-carboxylic acid
CID 121475929
2-methoxy-1-[1-(methylamino)cyclopropyl]ethanone
CID 165465220
methyl 4-(sulfinamoylmethyl)oxane-4-carboxylate
CID 165452807
methyl (3S)-3-methoxyoxolane-3-carboxylate
CID 125113070
methyl 5-(hydroxymethyl)spiro[2.3]hexane-5-carboxylate
CID 115013730
1-(2-methoxyacetyl)cyclopropane-1-carbonitrile
CID 25220869
methyl 4,4-difluoro-3-(2-methylpropyl)oxane-3-carboxylate
CID 84798063
methyl 4-(cyclopropylamino)oxane-4-carboxylate
CID 60796151
methyl 4-(2-chlorosulfonylethyl)oxane-4-carboxylate
CID 139026722

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methoxyacetyl)-7-oxaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of methyl 2-(2-methoxyacetyl)-7-oxaspiro[3.5]nonane-2-carboxylate (CID 79554112) is methyl 2-(2-methoxyacetyl)-7-oxaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for methyl 2-(2-methoxyacetyl)-7-oxaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for methyl 2-(2-methoxyacetyl)-7-oxaspiro[3.5]nonane-2-carboxylate is COCC(=O)C1(C(=O)OC)CC2(CCOCC2)C1.
What is the InChIKey of methyl 2-(2-methoxyacetyl)-7-oxaspiro[3.5]nonane-2-carboxylate?
The InChIKey is NEYBJBZCWSVOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-16-7-10(14)13(11(15)17-2)8-12(9-13)3-5-18-6-4-12/h3-9H2,1-2H3.
What are the key properties of methyl 2-(2-methoxyacetyl)-7-oxaspiro[3.5]nonane-2-carboxylate?
methyl 2-(2-methoxyacetyl)-7-oxaspiro[3.5]nonane-2-carboxylate has a molecular weight of 256.30 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methoxyacetyl)-7-oxaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 79554112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).