2,3-dimethoxy-4-oxospiro[4.4]nona-2,8-diene-9-carbaldehyde

C12H14O4 — CID 11031436

IUPAC2,3-dimethoxy-4-oxospiro[4.4]nona-2,8-diene-9-carbaldehyde
SMILESCOC1=C(OC)C(=O)C2(CCC=C2C=O)C1
InChIInChI=1S/C12H14O4/c1-15-9-6-12(11(14)10(9)16-2)5-3-4-8(12)7-13/h4,7H,3,5-6H2,1-2H3
InChIKeyBJRJCEPKYCOJHJ-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.37
Rot. Bonds3

About 2,3-dimethoxy-4-oxospiro[4.4]nona-2,8-diene-9-carbaldehyde

2,3-dimethoxy-4-oxospiro[4.4]nona-2,8-diene-9-carbaldehyde (PubChem CID 11031436) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2,3-dimethoxy-4-oxospiro[4.4]nona-2,8-diene-9-carbaldehyde.

Molecular Properties

Compound Name2,3-dimethoxy-4-oxospiro[4.4]nona-2,8-diene-9-carbaldehyde
PubChem CID11031436
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name2,3-dimethoxy-4-oxospiro[4.4]nona-2,8-diene-9-carbaldehyde
SMILESCOC1=C(OC)C(=O)C2(CCC=C2C=O)C1
InChIInChI=1S/C12H14O4/c1-15-9-6-12(11(14)10(9)16-2)5-3-4-8(12)7-13/h4,7H,3,5-6H2,1-2H3
InChIKeyBJRJCEPKYCOJHJ-UHFFFAOYSA-N
XLogP1.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-Methoxy-6,6-dimethyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetaldehyde
CID 89187681
2-(3-Methoxy-5,5-dimethyl-2-oxocyclohex-3-en-1-yl)-2-oxoacetaldehyde
CID 89187682
(9E)-2,3-dimethoxy-9-(methoxymethylidene)spiro[4.4]non-2-en-4-one
CID 11746678

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-4-oxospiro[4.4]nona-2,8-diene-9-carbaldehyde?
The IUPAC name of 2,3-dimethoxy-4-oxospiro[4.4]nona-2,8-diene-9-carbaldehyde (CID 11031436) is 2,3-dimethoxy-4-oxospiro[4.4]nona-2,8-diene-9-carbaldehyde.
What is the SMILES notation for 2,3-dimethoxy-4-oxospiro[4.4]nona-2,8-diene-9-carbaldehyde?
The canonical SMILES for 2,3-dimethoxy-4-oxospiro[4.4]nona-2,8-diene-9-carbaldehyde is COC1=C(OC)C(=O)C2(CCC=C2C=O)C1.
What is the InChIKey of 2,3-dimethoxy-4-oxospiro[4.4]nona-2,8-diene-9-carbaldehyde?
The InChIKey is BJRJCEPKYCOJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-15-9-6-12(11(14)10(9)16-2)5-3-4-8(12)7-13/h4,7H,3,5-6H2,1-2H3.
What are the key properties of 2,3-dimethoxy-4-oxospiro[4.4]nona-2,8-diene-9-carbaldehyde?
2,3-dimethoxy-4-oxospiro[4.4]nona-2,8-diene-9-carbaldehyde has a molecular weight of 222.24 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-4-oxospiro[4.4]nona-2,8-diene-9-carbaldehyde is sourced from PubChem (CID 11031436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).