(9E)-2,3-dimethoxy-9-(methoxymethylidene)spiro[4.4]non-2-en-4-one

C13H18O4 — CID 11746678

IUPAC(9E)-2,3-dimethoxy-9-(methoxymethylidene)spiro[4.4]non-2-en-4-one
SMILESCO/C=C1\CCCC12CC(OC)=C(OC)C2=O
InChIInChI=1S/C13H18O4/c1-15-8-9-5-4-6-13(9)7-10(16-2)11(17-3)12(13)14/h8H,4-7H2,1-3H3/b9-8+
InChIKeyATYBOPICDQUQQD-CMDGGOBGSA-N
MW238.28 g/mol
LogP2.16
Rot. Bonds3

About (9E)-2,3-dimethoxy-9-(methoxymethylidene)spiro[4.4]non-2-en-4-one

(9E)-2,3-dimethoxy-9-(methoxymethylidene)spiro[4.4]non-2-en-4-one (PubChem CID 11746678) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (9E)-2,3-dimethoxy-9-(methoxymethylidene)spiro[4.4]non-2-en-4-one.

Molecular Properties

Compound Name(9E)-2,3-dimethoxy-9-(methoxymethylidene)spiro[4.4]non-2-en-4-one
PubChem CID11746678
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(9E)-2,3-dimethoxy-9-(methoxymethylidene)spiro[4.4]non-2-en-4-one
SMILESCO/C=C1\CCCC12CC(OC)=C(OC)C2=O
InChIInChI=1S/C13H18O4/c1-15-8-9-5-4-6-13(9)7-10(16-2)11(17-3)12(13)14/h8H,4-7H2,1-3H3/b9-8+
InChIKeyATYBOPICDQUQQD-CMDGGOBGSA-N
XLogP2.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2,3-Dimethoxy-9-methylidenespiro[4.4]non-2-ene-4,8-dione
CID 11138700
2,3-Dimethoxy-9-methylidenespiro[4.4]non-2-en-4-one
CID 121014676
(3aS,6aR)-3a,6a-dimethyl-4-methylidene-2,3-di(propan-2-yloxy)-5,6-dihydropentalen-1-one
CID 10540581
(9E)-2,3-dimethoxy-9-(methoxymethylidene)spiro[4.4]non-2-ene-1,4-dione
CID 10956030
2,3-Dimethoxy-4-oxospiro[4.4]nona-2,8-diene-9-carbaldehyde
CID 11031436
2,3-Dimethoxy-9-(methoxymethyl)spiro[4.4]nona-2,8-dien-4-one
CID 11053698
3-Hydroxy-2-methoxy-9-methylidenespiro[4.4]non-2-en-4-one
CID 16663585
3-Methoxy-9-methylidenespiro[4.4]non-3-en-2-one
CID 16663697
(4,5-Dihydrofuran-2-yl)(4,4-dimethylcyclopent-1-en-1-yl)methanone
CID 45098700
(3aR,6aS)-2,3-diisopropoxy-3a-methyl-6-methylene-4,5,6,6a-tetrahydro-1(3aH)-pentalenone
CID 95565599
(5R)-2,3-dimethoxy-9-methylidenespiro[4.4]non-2-en-4-one
CID 102086927
2,3-Dihydrofuran-5-yl-(1-ethylcyclopentyl)methanone
CID 102652709

Frequently Asked Questions

What is the IUPAC name of (9E)-2,3-dimethoxy-9-(methoxymethylidene)spiro[4.4]non-2-en-4-one?
The IUPAC name of (9E)-2,3-dimethoxy-9-(methoxymethylidene)spiro[4.4]non-2-en-4-one (CID 11746678) is (9E)-2,3-dimethoxy-9-(methoxymethylidene)spiro[4.4]non-2-en-4-one.
What is the SMILES notation for (9E)-2,3-dimethoxy-9-(methoxymethylidene)spiro[4.4]non-2-en-4-one?
The canonical SMILES for (9E)-2,3-dimethoxy-9-(methoxymethylidene)spiro[4.4]non-2-en-4-one is CO/C=C1\CCCC12CC(OC)=C(OC)C2=O.
What is the InChIKey of (9E)-2,3-dimethoxy-9-(methoxymethylidene)spiro[4.4]non-2-en-4-one?
The InChIKey is ATYBOPICDQUQQD-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H18O4/c1-15-8-9-5-4-6-13(9)7-10(16-2)11(17-3)12(13)14/h8H,4-7H2,1-3H3/b9-8+.
What are the key properties of (9E)-2,3-dimethoxy-9-(methoxymethylidene)spiro[4.4]non-2-en-4-one?
(9E)-2,3-dimethoxy-9-(methoxymethylidene)spiro[4.4]non-2-en-4-one has a molecular weight of 238.28 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-2,3-dimethoxy-9-(methoxymethylidene)spiro[4.4]non-2-en-4-one is sourced from PubChem (CID 11746678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).