1,9-dioxaspiro[4.5]decane-2-carbaldehyde

C9H14O3 — CID 130584466

IUPAC1,9-dioxaspiro[4.5]decane-2-carbaldehyde
SMILESO=CC1CCC2(CCCOC2)O1
InChIInChI=1S/C9H14O3/c10-6-8-2-4-9(12-8)3-1-5-11-7-9/h6,8H,1-5,7H2
InChIKeyKXRXKQOUZVFIHJ-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.91
Rot. Bonds1

About 1,9-dioxaspiro[4.5]decane-2-carbaldehyde

1,9-dioxaspiro[4.5]decane-2-carbaldehyde (PubChem CID 130584466) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1,9-dioxaspiro[4.5]decane-2-carbaldehyde.

Molecular Properties

Compound Name1,9-dioxaspiro[4.5]decane-2-carbaldehyde
PubChem CID130584466
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name1,9-dioxaspiro[4.5]decane-2-carbaldehyde
SMILESO=CC1CCC2(CCCOC2)O1
InChIInChI=1S/C9H14O3/c10-6-8-2-4-9(12-8)3-1-5-11-7-9/h6,8H,1-5,7H2
InChIKeyKXRXKQOUZVFIHJ-UHFFFAOYSA-N
XLogP0.91
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 ≤ 50.91
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 1,9-dioxaspiro[4.5]decane-2-carbaldehyde?
The IUPAC name of 1,9-dioxaspiro[4.5]decane-2-carbaldehyde (CID 130584466) is 1,9-dioxaspiro[4.5]decane-2-carbaldehyde.
What is the SMILES notation for 1,9-dioxaspiro[4.5]decane-2-carbaldehyde?
The canonical SMILES for 1,9-dioxaspiro[4.5]decane-2-carbaldehyde is O=CC1CCC2(CCCOC2)O1.
What is the InChIKey of 1,9-dioxaspiro[4.5]decane-2-carbaldehyde?
The InChIKey is KXRXKQOUZVFIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c10-6-8-2-4-9(12-8)3-1-5-11-7-9/h6,8H,1-5,7H2.
What are the key properties of 1,9-dioxaspiro[4.5]decane-2-carbaldehyde?
1,9-dioxaspiro[4.5]decane-2-carbaldehyde has a molecular weight of 170.21 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dioxaspiro[4.5]decane-2-carbaldehyde is sourced from PubChem (CID 130584466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).