methyl 2-propan-2-yl-1-oxaspiro[2.5]octane-2-carboxylate

C12H20O3 — CID 79298854

IUPACmethyl 2-propan-2-yl-1-oxaspiro[2.5]octane-2-carboxylate
SMILESCOC(=O)C1(C(C)C)OC12CCCCC2
InChIInChI=1S/C12H20O3/c1-9(2)12(10(13)14-3)11(15-12)7-5-4-6-8-11/h9H,4-8H2,1-3H3
InChIKeyQDWOKIQBOZMCKR-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.29
Rot. Bonds2

About methyl 2-propan-2-yl-1-oxaspiro[2.5]octane-2-carboxylate

methyl 2-propan-2-yl-1-oxaspiro[2.5]octane-2-carboxylate (PubChem CID 79298854) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl 2-propan-2-yl-1-oxaspiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-propan-2-yl-1-oxaspiro[2.5]octane-2-carboxylate
PubChem CID79298854
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl 2-propan-2-yl-1-oxaspiro[2.5]octane-2-carboxylate
SMILESCOC(=O)C1(C(C)C)OC12CCCCC2
InChIInChI=1S/C12H20O3/c1-9(2)12(10(13)14-3)11(15-12)7-5-4-6-8-11/h9H,4-8H2,1-3H3
InChIKeyQDWOKIQBOZMCKR-UHFFFAOYSA-N
XLogP2.29
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.29
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 2-propan-2-yl-1-oxaspiro[2.5]octane-2-carboxylate?
The IUPAC name of methyl 2-propan-2-yl-1-oxaspiro[2.5]octane-2-carboxylate (CID 79298854) is methyl 2-propan-2-yl-1-oxaspiro[2.5]octane-2-carboxylate.
What is the SMILES notation for methyl 2-propan-2-yl-1-oxaspiro[2.5]octane-2-carboxylate?
The canonical SMILES for methyl 2-propan-2-yl-1-oxaspiro[2.5]octane-2-carboxylate is COC(=O)C1(C(C)C)OC12CCCCC2.
What is the InChIKey of methyl 2-propan-2-yl-1-oxaspiro[2.5]octane-2-carboxylate?
The InChIKey is QDWOKIQBOZMCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-9(2)12(10(13)14-3)11(15-12)7-5-4-6-8-11/h9H,4-8H2,1-3H3.
What are the key properties of methyl 2-propan-2-yl-1-oxaspiro[2.5]octane-2-carboxylate?
methyl 2-propan-2-yl-1-oxaspiro[2.5]octane-2-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-propan-2-yl-1-oxaspiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 79298854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).