3-methyl-3,4a,5,7a-tetrahydro-2H-cyclopenta[b][1,4]dioxine-7-carbaldehyde

C9H12O3 — CID 19000694

IUPAC3-methyl-3,4a,5,7a-tetrahydro-2H-cyclopenta[b][1,4]dioxine-7-carbaldehyde
SMILESCC1COC2C(C=O)=CCC2O1
InChIInChI=1S/C9H12O3/c1-6-5-11-9-7(4-10)2-3-8(9)12-6/h2,4,6,8-9H,3,5H2,1H3
InChIKeyVGMIIJRKPXVDMD-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.69
Rot. Bonds1

About 3-methyl-3,4a,5,7a-tetrahydro-2H-cyclopenta[b][1,4]dioxine-7-carbaldehyde

3-methyl-3,4a,5,7a-tetrahydro-2H-cyclopenta[b][1,4]dioxine-7-carbaldehyde (PubChem CID 19000694) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3-methyl-3,4a,5,7a-tetrahydro-2H-cyclopenta[b][1,4]dioxine-7-carbaldehyde.

Molecular Properties

Compound Name3-methyl-3,4a,5,7a-tetrahydro-2H-cyclopenta[b][1,4]dioxine-7-carbaldehyde
PubChem CID19000694
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3-methyl-3,4a,5,7a-tetrahydro-2H-cyclopenta[b][1,4]dioxine-7-carbaldehyde
SMILESCC1COC2C(C=O)=CCC2O1
InChIInChI=1S/C9H12O3/c1-6-5-11-9-7(4-10)2-3-8(9)12-6/h2,4,6,8-9H,3,5H2,1H3
InChIKeyVGMIIJRKPXVDMD-UHFFFAOYSA-N
XLogP0.69
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 ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-3,4a,5,7a-tetrahydro-2H-cyclopenta[b][1,4]dioxine-7-carbaldehyde?
The IUPAC name of 3-methyl-3,4a,5,7a-tetrahydro-2H-cyclopenta[b][1,4]dioxine-7-carbaldehyde (CID 19000694) is 3-methyl-3,4a,5,7a-tetrahydro-2H-cyclopenta[b][1,4]dioxine-7-carbaldehyde.
What is the SMILES notation for 3-methyl-3,4a,5,7a-tetrahydro-2H-cyclopenta[b][1,4]dioxine-7-carbaldehyde?
The canonical SMILES for 3-methyl-3,4a,5,7a-tetrahydro-2H-cyclopenta[b][1,4]dioxine-7-carbaldehyde is CC1COC2C(C=O)=CCC2O1.
What is the InChIKey of 3-methyl-3,4a,5,7a-tetrahydro-2H-cyclopenta[b][1,4]dioxine-7-carbaldehyde?
The InChIKey is VGMIIJRKPXVDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6-5-11-9-7(4-10)2-3-8(9)12-6/h2,4,6,8-9H,3,5H2,1H3.
What are the key properties of 3-methyl-3,4a,5,7a-tetrahydro-2H-cyclopenta[b][1,4]dioxine-7-carbaldehyde?
3-methyl-3,4a,5,7a-tetrahydro-2H-cyclopenta[b][1,4]dioxine-7-carbaldehyde has a molecular weight of 168.19 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3,4a,5,7a-tetrahydro-2H-cyclopenta[b][1,4]dioxine-7-carbaldehyde is sourced from PubChem (CID 19000694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).