formyl 7-methyl-1,3-dioxo-2-oxaspiro[4.4]nonane-9-carboxylate

C11H12O6 — CID 89116702

IUPACformyl 7-methyl-1,3-dioxo-2-oxaspiro[4.4]nonane-9-carboxylate
SMILESCC1CC(C(=O)OC=O)C2(CC(=O)OC2=O)C1
InChIInChI=1S/C11H12O6/c1-6-2-7(9(14)16-5-12)11(3-6)4-8(13)17-10(11)15/h5-7H,2-4H2,1H3
InChIKeyHIBGBRXZPBSIMB-UHFFFAOYSA-N
MW240.21 g/mol
LogP0.19
Rot. Bonds2

About formyl 7-methyl-1,3-dioxo-2-oxaspiro[4.4]nonane-9-carboxylate

formyl 7-methyl-1,3-dioxo-2-oxaspiro[4.4]nonane-9-carboxylate (PubChem CID 89116702) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is formyl 7-methyl-1,3-dioxo-2-oxaspiro[4.4]nonane-9-carboxylate.

Molecular Properties

Compound Nameformyl 7-methyl-1,3-dioxo-2-oxaspiro[4.4]nonane-9-carboxylate
PubChem CID89116702
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Nameformyl 7-methyl-1,3-dioxo-2-oxaspiro[4.4]nonane-9-carboxylate
SMILESCC1CC(C(=O)OC=O)C2(CC(=O)OC2=O)C1
InChIInChI=1S/C11H12O6/c1-6-2-7(9(14)16-5-12)11(3-6)4-8(13)17-10(11)15/h5-7H,2-4H2,1H3
InChIKeyHIBGBRXZPBSIMB-UHFFFAOYSA-N
XLogP0.19
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formyl 7-methyl-1,3-dioxo-2-oxaspiro[4.4]nonane-9-carboxylate?
The IUPAC name of formyl 7-methyl-1,3-dioxo-2-oxaspiro[4.4]nonane-9-carboxylate (CID 89116702) is formyl 7-methyl-1,3-dioxo-2-oxaspiro[4.4]nonane-9-carboxylate.
What is the SMILES notation for formyl 7-methyl-1,3-dioxo-2-oxaspiro[4.4]nonane-9-carboxylate?
The canonical SMILES for formyl 7-methyl-1,3-dioxo-2-oxaspiro[4.4]nonane-9-carboxylate is CC1CC(C(=O)OC=O)C2(CC(=O)OC2=O)C1.
What is the InChIKey of formyl 7-methyl-1,3-dioxo-2-oxaspiro[4.4]nonane-9-carboxylate?
The InChIKey is HIBGBRXZPBSIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6/c1-6-2-7(9(14)16-5-12)11(3-6)4-8(13)17-10(11)15/h5-7H,2-4H2,1H3.
What are the key properties of formyl 7-methyl-1,3-dioxo-2-oxaspiro[4.4]nonane-9-carboxylate?
formyl 7-methyl-1,3-dioxo-2-oxaspiro[4.4]nonane-9-carboxylate has a molecular weight of 240.21 g/mol, XLogP of 0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 7-methyl-1,3-dioxo-2-oxaspiro[4.4]nonane-9-carboxylate is sourced from PubChem (CID 89116702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).