9,9-diethoxy-3-methyl-1-oxaspiro[4.4]non-3-en-2-one

C13H20O4 — CID 101405553

IUPAC9,9-diethoxy-3-methyl-1-oxaspiro[4.4]non-3-en-2-one
SMILESCCOC1(OCC)CCCC12C=C(C)C(=O)O2
InChIInChI=1S/C13H20O4/c1-4-15-13(16-5-2)8-6-7-12(13)9-10(3)11(14)17-12/h9H,4-8H2,1-3H3
InChIKeyNSMUOWXEXQKIPK-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.18
Rot. Bonds4

About 9,9-diethoxy-3-methyl-1-oxaspiro[4.4]non-3-en-2-one

9,9-diethoxy-3-methyl-1-oxaspiro[4.4]non-3-en-2-one (PubChem CID 101405553) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 9,9-diethoxy-3-methyl-1-oxaspiro[4.4]non-3-en-2-one.

Molecular Properties

Compound Name9,9-diethoxy-3-methyl-1-oxaspiro[4.4]non-3-en-2-one
PubChem CID101405553
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name9,9-diethoxy-3-methyl-1-oxaspiro[4.4]non-3-en-2-one
SMILESCCOC1(OCC)CCCC12C=C(C)C(=O)O2
InChIInChI=1S/C13H20O4/c1-4-15-13(16-5-2)8-6-7-12(13)9-10(3)11(14)17-12/h9H,4-8H2,1-3H3
InChIKeyNSMUOWXEXQKIPK-UHFFFAOYSA-N
XLogP2.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9,9-diethoxy-3-methyl-1-oxaspiro[4.4]non-3-en-2-one?
The IUPAC name of 9,9-diethoxy-3-methyl-1-oxaspiro[4.4]non-3-en-2-one (CID 101405553) is 9,9-diethoxy-3-methyl-1-oxaspiro[4.4]non-3-en-2-one.
What is the SMILES notation for 9,9-diethoxy-3-methyl-1-oxaspiro[4.4]non-3-en-2-one?
The canonical SMILES for 9,9-diethoxy-3-methyl-1-oxaspiro[4.4]non-3-en-2-one is CCOC1(OCC)CCCC12C=C(C)C(=O)O2.
What is the InChIKey of 9,9-diethoxy-3-methyl-1-oxaspiro[4.4]non-3-en-2-one?
The InChIKey is NSMUOWXEXQKIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-15-13(16-5-2)8-6-7-12(13)9-10(3)11(14)17-12/h9H,4-8H2,1-3H3.
What are the key properties of 9,9-diethoxy-3-methyl-1-oxaspiro[4.4]non-3-en-2-one?
9,9-diethoxy-3-methyl-1-oxaspiro[4.4]non-3-en-2-one has a molecular weight of 240.30 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-diethoxy-3-methyl-1-oxaspiro[4.4]non-3-en-2-one is sourced from PubChem (CID 101405553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).