1,4-dioxaspiro[4.5]decane-3-carbaldehyde

C9H14O3 — CID 4090075

IUPAC1,4-dioxaspiro[4.5]decane-3-carbaldehyde
SMILESO=CC1COC2(CCCCC2)O1
InChIInChI=1S/C9H14O3/c10-6-8-7-11-9(12-8)4-2-1-3-5-9/h6,8H,1-5,7H2
InChIKeyFFGZPNNLXMQFMO-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.26
Rot. Bonds1

About 1,4-dioxaspiro[4.5]decane-3-carbaldehyde

1,4-dioxaspiro[4.5]decane-3-carbaldehyde (PubChem CID 4090075) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1,4-dioxaspiro[4.5]decane-3-carbaldehyde.

Molecular Properties

Compound Name1,4-dioxaspiro[4.5]decane-3-carbaldehyde
PubChem CID4090075
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name1,4-dioxaspiro[4.5]decane-3-carbaldehyde
SMILESO=CC1COC2(CCCCC2)O1
InChIInChI=1S/C9H14O3/c10-6-8-7-11-9(12-8)4-2-1-3-5-9/h6,8H,1-5,7H2
InChIKeyFFGZPNNLXMQFMO-UHFFFAOYSA-N
XLogP1.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,4-dioxaspiro[4.5]decane-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4-dioxaspiro[4.5]decane-3-carbaldehyde?
The IUPAC name of 1,4-dioxaspiro[4.5]decane-3-carbaldehyde (CID 4090075) is 1,4-dioxaspiro[4.5]decane-3-carbaldehyde.
What is the SMILES notation for 1,4-dioxaspiro[4.5]decane-3-carbaldehyde?
The canonical SMILES for 1,4-dioxaspiro[4.5]decane-3-carbaldehyde is O=CC1COC2(CCCCC2)O1.
What is the InChIKey of 1,4-dioxaspiro[4.5]decane-3-carbaldehyde?
The InChIKey is FFGZPNNLXMQFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c10-6-8-7-11-9(12-8)4-2-1-3-5-9/h6,8H,1-5,7H2.
What are the key properties of 1,4-dioxaspiro[4.5]decane-3-carbaldehyde?
1,4-dioxaspiro[4.5]decane-3-carbaldehyde has a molecular weight of 170.21 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxaspiro[4.5]decane-3-carbaldehyde is sourced from PubChem (CID 4090075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).