2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetaldehyde

C13H20O3 — CID 11020537

IUPAC2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetaldehyde
SMILESCC1=C(CC=O)C(C)(C)C2(CC1)OCCO2
InChIInChI=1S/C13H20O3/c1-10-4-6-13(15-8-9-16-13)12(2,3)11(10)5-7-14/h7H,4-6,8-9H2,1-3H3
InChIKeyJMYRSUFATCLDRP-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.45
Rot. Bonds2

About 2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetaldehyde

2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetaldehyde (PubChem CID 11020537) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetaldehyde.

Molecular Properties

Compound Name2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetaldehyde
PubChem CID11020537
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetaldehyde
SMILESCC1=C(CC=O)C(C)(C)C2(CC1)OCCO2
InChIInChI=1S/C13H20O3/c1-10-4-6-13(15-8-9-16-13)12(2,3)11(10)5-7-14/h7H,4-6,8-9H2,1-3H3
InChIKeyJMYRSUFATCLDRP-UHFFFAOYSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetaldehyde?
The IUPAC name of 2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetaldehyde (CID 11020537) is 2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetaldehyde.
What is the SMILES notation for 2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetaldehyde?
The canonical SMILES for 2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetaldehyde is CC1=C(CC=O)C(C)(C)C2(CC1)OCCO2.
What is the InChIKey of 2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetaldehyde?
The InChIKey is JMYRSUFATCLDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-10-4-6-13(15-8-9-16-13)12(2,3)11(10)5-7-14/h7H,4-6,8-9H2,1-3H3.
What are the key properties of 2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetaldehyde?
2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetaldehyde has a molecular weight of 224.30 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6,8-trimethyl-1,4-dioxaspiro[4.5]dec-7-en-7-yl)acetaldehyde is sourced from PubChem (CID 11020537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).