methyl 4,4-dimethyl-2-(2-methylpropyl)-1-oxaspiro[2.3]hexane-2-carboxylate

C13H22O3 — CID 165447944

IUPACmethyl 4,4-dimethyl-2-(2-methylpropyl)-1-oxaspiro[2.3]hexane-2-carboxylate
SMILESCOC(=O)C1(CC(C)C)OC12CCC2(C)C
InChIInChI=1S/C13H22O3/c1-9(2)8-12(10(14)15-5)13(16-12)7-6-11(13,3)4/h9H,6-8H2,1-5H3
InChIKeyWUSYUIZGIANDSQ-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.53
Rot. Bonds3

About methyl 4,4-dimethyl-2-(2-methylpropyl)-1-oxaspiro[2.3]hexane-2-carboxylate

methyl 4,4-dimethyl-2-(2-methylpropyl)-1-oxaspiro[2.3]hexane-2-carboxylate (PubChem CID 165447944) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 4,4-dimethyl-2-(2-methylpropyl)-1-oxaspiro[2.3]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-dimethyl-2-(2-methylpropyl)-1-oxaspiro[2.3]hexane-2-carboxylate
PubChem CID165447944
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl 4,4-dimethyl-2-(2-methylpropyl)-1-oxaspiro[2.3]hexane-2-carboxylate
SMILESCOC(=O)C1(CC(C)C)OC12CCC2(C)C
InChIInChI=1S/C13H22O3/c1-9(2)8-12(10(14)15-5)13(16-12)7-6-11(13,3)4/h9H,6-8H2,1-5H3
InChIKeyWUSYUIZGIANDSQ-UHFFFAOYSA-N
XLogP2.53
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4-dimethyl-2-(2-methylpropyl)-1-oxaspiro[2.3]hexane-2-carboxylate?
The IUPAC name of methyl 4,4-dimethyl-2-(2-methylpropyl)-1-oxaspiro[2.3]hexane-2-carboxylate (CID 165447944) is methyl 4,4-dimethyl-2-(2-methylpropyl)-1-oxaspiro[2.3]hexane-2-carboxylate.
What is the SMILES notation for methyl 4,4-dimethyl-2-(2-methylpropyl)-1-oxaspiro[2.3]hexane-2-carboxylate?
The canonical SMILES for methyl 4,4-dimethyl-2-(2-methylpropyl)-1-oxaspiro[2.3]hexane-2-carboxylate is COC(=O)C1(CC(C)C)OC12CCC2(C)C.
What is the InChIKey of methyl 4,4-dimethyl-2-(2-methylpropyl)-1-oxaspiro[2.3]hexane-2-carboxylate?
The InChIKey is WUSYUIZGIANDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-9(2)8-12(10(14)15-5)13(16-12)7-6-11(13,3)4/h9H,6-8H2,1-5H3.
What are the key properties of methyl 4,4-dimethyl-2-(2-methylpropyl)-1-oxaspiro[2.3]hexane-2-carboxylate?
methyl 4,4-dimethyl-2-(2-methylpropyl)-1-oxaspiro[2.3]hexane-2-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-dimethyl-2-(2-methylpropyl)-1-oxaspiro[2.3]hexane-2-carboxylate is sourced from PubChem (CID 165447944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).