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

C9H12O3 — CID 20506986

IUPAC3-methyl-1,4-dioxaspiro[4.4]non-8-ene-3-carbaldehyde
SMILESCC1(C=O)COC2(C=CCC2)O1
InChIInChI=1S/C9H12O3/c1-8(6-10)7-11-9(12-8)4-2-3-5-9/h2,4,6H,3,5,7H2,1H3
InChIKeyCTEHDUJQPDFSPW-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.04
Rot. Bonds1

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

3-methyl-1,4-dioxaspiro[4.4]non-8-ene-3-carbaldehyde (PubChem CID 20506986) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3-methyl-1,4-dioxaspiro[4.4]non-8-ene-3-carbaldehyde.

Molecular Properties

Compound Name3-methyl-1,4-dioxaspiro[4.4]non-8-ene-3-carbaldehyde
PubChem CID20506986
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3-methyl-1,4-dioxaspiro[4.4]non-8-ene-3-carbaldehyde
SMILESCC1(C=O)COC2(C=CCC2)O1
InChIInChI=1S/C9H12O3/c1-8(6-10)7-11-9(12-8)4-2-3-5-9/h2,4,6H,3,5,7H2,1H3
InChIKeyCTEHDUJQPDFSPW-UHFFFAOYSA-N
XLogP1.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,4-dioxaspiro[4.4]non-8-ene-3-carbaldehyde?
The IUPAC name of 3-methyl-1,4-dioxaspiro[4.4]non-8-ene-3-carbaldehyde (CID 20506986) is 3-methyl-1,4-dioxaspiro[4.4]non-8-ene-3-carbaldehyde.
What is the SMILES notation for 3-methyl-1,4-dioxaspiro[4.4]non-8-ene-3-carbaldehyde?
The canonical SMILES for 3-methyl-1,4-dioxaspiro[4.4]non-8-ene-3-carbaldehyde is CC1(C=O)COC2(C=CCC2)O1.
What is the InChIKey of 3-methyl-1,4-dioxaspiro[4.4]non-8-ene-3-carbaldehyde?
The InChIKey is CTEHDUJQPDFSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-8(6-10)7-11-9(12-8)4-2-3-5-9/h2,4,6H,3,5,7H2,1H3.
What are the key properties of 3-methyl-1,4-dioxaspiro[4.4]non-8-ene-3-carbaldehyde?
3-methyl-1,4-dioxaspiro[4.4]non-8-ene-3-carbaldehyde has a molecular weight of 168.19 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,4-dioxaspiro[4.4]non-8-ene-3-carbaldehyde is sourced from PubChem (CID 20506986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).