3-methyl-7-oxo-1,4-dioxaspiro[4.4]non-8-ene-3-carbaldehyde

C9H10O4 — CID 20506994

IUPAC3-methyl-7-oxo-1,4-dioxaspiro[4.4]non-8-ene-3-carbaldehyde
SMILESCC1(C=O)COC2(C=CC(=O)C2)O1
InChIInChI=1S/C9H10O4/c1-8(5-10)6-12-9(13-8)3-2-7(11)4-9/h2-3,5H,4,6H2,1H3
InChIKeyOWCLWDQOFDSHGC-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.22
Rot. Bonds1

About 3-methyl-7-oxo-1,4-dioxaspiro[4.4]non-8-ene-3-carbaldehyde

3-methyl-7-oxo-1,4-dioxaspiro[4.4]non-8-ene-3-carbaldehyde (PubChem CID 20506994) has the molecular formula C9H10O4 and a molecular weight of 182.18 g/mol. Its IUPAC name is 3-methyl-7-oxo-1,4-dioxaspiro[4.4]non-8-ene-3-carbaldehyde.

Molecular Properties

Compound Name3-methyl-7-oxo-1,4-dioxaspiro[4.4]non-8-ene-3-carbaldehyde
PubChem CID20506994
Molecular FormulaC9H10O4
Molecular Weight182.18 g/mol
Exact Mass182.06
IUPAC Name3-methyl-7-oxo-1,4-dioxaspiro[4.4]non-8-ene-3-carbaldehyde
SMILESCC1(C=O)COC2(C=CC(=O)C2)O1
InChIInChI=1S/C9H10O4/c1-8(5-10)6-12-9(13-8)3-2-7(11)4-9/h2-3,5H,4,6H2,1H3
InChIKeyOWCLWDQOFDSHGC-UHFFFAOYSA-N
XLogP0.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-oxo-1,4-dioxaspiro[4.4]non-8-ene-3-carbaldehyde?
The IUPAC name of 3-methyl-7-oxo-1,4-dioxaspiro[4.4]non-8-ene-3-carbaldehyde (CID 20506994) is 3-methyl-7-oxo-1,4-dioxaspiro[4.4]non-8-ene-3-carbaldehyde.
What is the SMILES notation for 3-methyl-7-oxo-1,4-dioxaspiro[4.4]non-8-ene-3-carbaldehyde?
The canonical SMILES for 3-methyl-7-oxo-1,4-dioxaspiro[4.4]non-8-ene-3-carbaldehyde is CC1(C=O)COC2(C=CC(=O)C2)O1.
What is the InChIKey of 3-methyl-7-oxo-1,4-dioxaspiro[4.4]non-8-ene-3-carbaldehyde?
The InChIKey is OWCLWDQOFDSHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-8(5-10)6-12-9(13-8)3-2-7(11)4-9/h2-3,5H,4,6H2,1H3.
What are the key properties of 3-methyl-7-oxo-1,4-dioxaspiro[4.4]non-8-ene-3-carbaldehyde?
3-methyl-7-oxo-1,4-dioxaspiro[4.4]non-8-ene-3-carbaldehyde has a molecular weight of 182.18 g/mol, XLogP of 0.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-oxo-1,4-dioxaspiro[4.4]non-8-ene-3-carbaldehyde is sourced from PubChem (CID 20506994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).