3-(2,6-dioxaspiro[4.5]decan-9-yl)-2-methylpropanal

C12H20O3 — CID 79922576

IUPAC3-(2,6-dioxaspiro[4.5]decan-9-yl)-2-methylpropanal
SMILESCC(C=O)CC1CCOC2(CCOC2)C1
InChIInChI=1S/C12H20O3/c1-10(8-13)6-11-2-4-15-12(7-11)3-5-14-9-12/h8,10-11H,2-7,9H2,1H3
InChIKeyHJTDKUKWYSITAR-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.80
Rot. Bonds3

About 3-(2,6-dioxaspiro[4.5]decan-9-yl)-2-methylpropanal

3-(2,6-dioxaspiro[4.5]decan-9-yl)-2-methylpropanal (PubChem CID 79922576) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 3-(2,6-dioxaspiro[4.5]decan-9-yl)-2-methylpropanal.

Molecular Properties

Compound Name3-(2,6-dioxaspiro[4.5]decan-9-yl)-2-methylpropanal
PubChem CID79922576
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name3-(2,6-dioxaspiro[4.5]decan-9-yl)-2-methylpropanal
SMILESCC(C=O)CC1CCOC2(CCOC2)C1
InChIInChI=1S/C12H20O3/c1-10(8-13)6-11-2-4-15-12(7-11)3-5-14-9-12/h8,10-11H,2-7,9H2,1H3
InChIKeyHJTDKUKWYSITAR-UHFFFAOYSA-N
XLogP1.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.80
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-(2,6-dioxaspiro[4.5]decan-9-yl)-2-methylpropanal?
The IUPAC name of 3-(2,6-dioxaspiro[4.5]decan-9-yl)-2-methylpropanal (CID 79922576) is 3-(2,6-dioxaspiro[4.5]decan-9-yl)-2-methylpropanal.
What is the SMILES notation for 3-(2,6-dioxaspiro[4.5]decan-9-yl)-2-methylpropanal?
The canonical SMILES for 3-(2,6-dioxaspiro[4.5]decan-9-yl)-2-methylpropanal is CC(C=O)CC1CCOC2(CCOC2)C1.
What is the InChIKey of 3-(2,6-dioxaspiro[4.5]decan-9-yl)-2-methylpropanal?
The InChIKey is HJTDKUKWYSITAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-10(8-13)6-11-2-4-15-12(7-11)3-5-14-9-12/h8,10-11H,2-7,9H2,1H3.
What are the key properties of 3-(2,6-dioxaspiro[4.5]decan-9-yl)-2-methylpropanal?
3-(2,6-dioxaspiro[4.5]decan-9-yl)-2-methylpropanal has a molecular weight of 212.29 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dioxaspiro[4.5]decan-9-yl)-2-methylpropanal is sourced from PubChem (CID 79922576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).