9,9-diethoxy-4-methoxy-1-oxaspiro[4.4]non-3-en-2-one

C13H20O5 — CID 101405554

IUPAC9,9-diethoxy-4-methoxy-1-oxaspiro[4.4]non-3-en-2-one
SMILESCCOC1(OCC)CCCC12OC(=O)C=C2OC
InChIInChI=1S/C13H20O5/c1-4-16-13(17-5-2)8-6-7-12(13)10(15-3)9-11(14)18-12/h9H,4-8H2,1-3H3
InChIKeyPQJPLJQTPBZVAC-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.77
Rot. Bonds5

About 9,9-diethoxy-4-methoxy-1-oxaspiro[4.4]non-3-en-2-one

9,9-diethoxy-4-methoxy-1-oxaspiro[4.4]non-3-en-2-one (PubChem CID 101405554) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is 9,9-diethoxy-4-methoxy-1-oxaspiro[4.4]non-3-en-2-one.

Molecular Properties

Compound Name9,9-diethoxy-4-methoxy-1-oxaspiro[4.4]non-3-en-2-one
PubChem CID101405554
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name9,9-diethoxy-4-methoxy-1-oxaspiro[4.4]non-3-en-2-one
SMILESCCOC1(OCC)CCCC12OC(=O)C=C2OC
InChIInChI=1S/C13H20O5/c1-4-16-13(17-5-2)8-6-7-12(13)10(15-3)9-11(14)18-12/h9H,4-8H2,1-3H3
InChIKeyPQJPLJQTPBZVAC-UHFFFAOYSA-N
XLogP1.77
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-4-methoxy-1-oxaspiro[4.4]non-3-en-2-one?
The IUPAC name of 9,9-diethoxy-4-methoxy-1-oxaspiro[4.4]non-3-en-2-one (CID 101405554) is 9,9-diethoxy-4-methoxy-1-oxaspiro[4.4]non-3-en-2-one.
What is the SMILES notation for 9,9-diethoxy-4-methoxy-1-oxaspiro[4.4]non-3-en-2-one?
The canonical SMILES for 9,9-diethoxy-4-methoxy-1-oxaspiro[4.4]non-3-en-2-one is CCOC1(OCC)CCCC12OC(=O)C=C2OC.
What is the InChIKey of 9,9-diethoxy-4-methoxy-1-oxaspiro[4.4]non-3-en-2-one?
The InChIKey is PQJPLJQTPBZVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-4-16-13(17-5-2)8-6-7-12(13)10(15-3)9-11(14)18-12/h9H,4-8H2,1-3H3.
What are the key properties of 9,9-diethoxy-4-methoxy-1-oxaspiro[4.4]non-3-en-2-one?
9,9-diethoxy-4-methoxy-1-oxaspiro[4.4]non-3-en-2-one has a molecular weight of 256.30 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-diethoxy-4-methoxy-1-oxaspiro[4.4]non-3-en-2-one is sourced from PubChem (CID 101405554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).