3-[8-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]propanal

C25H42O5 — CID 54545277

About 3-[8-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]propanal

3-[8-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]propanal (PubChem CID 54545277) has the molecular formula C25H42O5 and a molecular weight of 422.61 g/mol. Its IUPAC name is 3-[8-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]propanal.

Molecular Properties

• Compound Name: 3-[8-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]propanal
• PubChem CID: 54545277
• Molecular Formula: C25H42O5
• Molecular Weight: 422.61 g/mol
• Exact Mass: 422.30
• IUPAC Name: 3-[8-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]propanal
• SMILES: CCCCC(C)(C)C(C=CC1CCC2(OCCO2)C1CCC=O)OC1CCCCO1
• InChI: InChI=1S/C25H42O5/c1-4-5-14-24(2,3)22(30-23-10-6-7-17-27-23)12-11-20-13-15-25(28-18-19-29-25)21(20)9-8-16-26/h11-12,16,20-23H,4-10,13-15,17-19H2,1-3H3
• InChIKey: ZGCCIXAXNVBNFS-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.61
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[8-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]propanal?

The IUPAC name of 3-[8-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]propanal (CID 54545277) is 3-[8-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]propanal.

What is the SMILES notation for 3-[8-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]propanal?

The canonical SMILES for 3-[8-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]propanal is CCCCC(C)(C)C(C=CC1CCC2(OCCO2)C1CCC=O)OC1CCCCO1.

What is the InChIKey of 3-[8-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]propanal?

The InChIKey is ZGCCIXAXNVBNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O5/c1-4-5-14-24(2,3)22(30-23-10-6-7-17-27-23)12-11-20-13-15-25(28-18-19-29-25)21(20)9-8-16-26/h11-12,16,20-23H,4-10,13-15,17-19H2,1-3H3.

What are the key properties of 3-[8-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]propanal?

3-[8-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]propanal has a molecular weight of 422.61 g/mol, XLogP of 5.42, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-1,4-dioxaspiro[4.4]nonan-9-yl]propanal is sourced from PubChem (CID 54545277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).