3-methyl-9-oxo-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde

C9H12O4 — CID 54384868

IUPAC3-methyl-9-oxo-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde
SMILESCC1(C=O)COC2(CCCC2=O)O1
InChIInChI=1S/C9H12O4/c1-8(5-10)6-12-9(13-8)4-2-3-7(9)11/h5H,2-4,6H2,1H3
InChIKeyVCMPXMYHPWXUFZ-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.44
Rot. Bonds1

About 3-methyl-9-oxo-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde

3-methyl-9-oxo-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde (PubChem CID 54384868) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-methyl-9-oxo-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde.

Molecular Properties

Compound Name3-methyl-9-oxo-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde
PubChem CID54384868
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name3-methyl-9-oxo-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde
SMILESCC1(C=O)COC2(CCCC2=O)O1
InChIInChI=1S/C9H12O4/c1-8(5-10)6-12-9(13-8)4-2-3-7(9)11/h5H,2-4,6H2,1H3
InChIKeyVCMPXMYHPWXUFZ-UHFFFAOYSA-N
XLogP0.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.44
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-9-oxo-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde?
The IUPAC name of 3-methyl-9-oxo-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde (CID 54384868) is 3-methyl-9-oxo-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde.
What is the SMILES notation for 3-methyl-9-oxo-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde?
The canonical SMILES for 3-methyl-9-oxo-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde is CC1(C=O)COC2(CCCC2=O)O1.
What is the InChIKey of 3-methyl-9-oxo-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde?
The InChIKey is VCMPXMYHPWXUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-8(5-10)6-12-9(13-8)4-2-3-7(9)11/h5H,2-4,6H2,1H3.
What are the key properties of 3-methyl-9-oxo-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde?
3-methyl-9-oxo-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde has a molecular weight of 184.19 g/mol, XLogP of 0.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-9-oxo-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde is sourced from PubChem (CID 54384868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).