3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione

C15H22O6 — CID 3125274

IUPAC3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCC(=O)C1(C)CC2(CC(COCC(C)C)OC2=O)C(=O)O1
InChIInChI=1S/C15H22O6/c1-9(2)6-19-7-11-5-15(12(17)20-11)8-14(4,10(3)16)21-13(15)18/h9,11H,5-8H2,1-4H3
InChIKeyNYCRPINFKBTAEY-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.26
Rot. Bonds5

About 3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione

3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 3125274) has the molecular formula C15H22O6 and a molecular weight of 298.33 g/mol. Its IUPAC name is 3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID3125274
Molecular FormulaC15H22O6
Molecular Weight298.33 g/mol
Exact Mass298.14
IUPAC Name3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCC(=O)C1(C)CC2(CC(COCC(C)C)OC2=O)C(=O)O1
InChIInChI=1S/C15H22O6/c1-9(2)6-19-7-11-5-15(12(17)20-11)8-14(4,10(3)16)21-13(15)18/h9,11H,5-8H2,1-4H3
InChIKeyNYCRPINFKBTAEY-UHFFFAOYSA-N
XLogP1.26
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of 3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 3125274) is 3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione.
What is the SMILES notation for 3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for 3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione is CC(=O)C1(C)CC2(CC(COCC(C)C)OC2=O)C(=O)O1.
What is the InChIKey of 3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is NYCRPINFKBTAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c1-9(2)6-19-7-11-5-15(12(17)20-11)8-14(4,10(3)16)21-13(15)18/h9,11H,5-8H2,1-4H3.
What are the key properties of 3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione has a molecular weight of 298.33 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-methyl-8-(2-methylpropoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 3125274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).