methyl 4-hydroxy-3-methyl-2-oxospiro[4.5]decane-3-carboxylate

C13H20O4 — CID 135039306

IUPACmethyl 4-hydroxy-3-methyl-2-oxospiro[4.5]decane-3-carboxylate
SMILESCOC(=O)C1(C)C(=O)CC2(CCCCC2)C1O
InChIInChI=1S/C13H20O4/c1-12(11(16)17-2)9(14)8-13(10(12)15)6-4-3-5-7-13/h10,15H,3-8H2,1-2H3
InChIKeyCRQOXWMNQYODCF-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.45
Rot. Bonds1

About methyl 4-hydroxy-3-methyl-2-oxospiro[4.5]decane-3-carboxylate

methyl 4-hydroxy-3-methyl-2-oxospiro[4.5]decane-3-carboxylate (PubChem CID 135039306) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl 4-hydroxy-3-methyl-2-oxospiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-3-methyl-2-oxospiro[4.5]decane-3-carboxylate
PubChem CID135039306
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl 4-hydroxy-3-methyl-2-oxospiro[4.5]decane-3-carboxylate
SMILESCOC(=O)C1(C)C(=O)CC2(CCCCC2)C1O
InChIInChI=1S/C13H20O4/c1-12(11(16)17-2)9(14)8-13(10(12)15)6-4-3-5-7-13/h10,15H,3-8H2,1-2H3
InChIKeyCRQOXWMNQYODCF-UHFFFAOYSA-N
XLogP1.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hydroxy-3-methyl-2-oxospiro[4.5]decane-3-carboxylate?
The IUPAC name of methyl 4-hydroxy-3-methyl-2-oxospiro[4.5]decane-3-carboxylate (CID 135039306) is methyl 4-hydroxy-3-methyl-2-oxospiro[4.5]decane-3-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-3-methyl-2-oxospiro[4.5]decane-3-carboxylate?
The canonical SMILES for methyl 4-hydroxy-3-methyl-2-oxospiro[4.5]decane-3-carboxylate is COC(=O)C1(C)C(=O)CC2(CCCCC2)C1O.
What is the InChIKey of methyl 4-hydroxy-3-methyl-2-oxospiro[4.5]decane-3-carboxylate?
The InChIKey is CRQOXWMNQYODCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-12(11(16)17-2)9(14)8-13(10(12)15)6-4-3-5-7-13/h10,15H,3-8H2,1-2H3.
What are the key properties of methyl 4-hydroxy-3-methyl-2-oxospiro[4.5]decane-3-carboxylate?
methyl 4-hydroxy-3-methyl-2-oxospiro[4.5]decane-3-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-3-methyl-2-oxospiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 135039306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).