2-(7,7,9-trimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl)acetaldehyde

C13H20O3 — CID 177411897

IUPAC2-(7,7,9-trimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl)acetaldehyde
SMILESCC1=C(CC=O)C(C)(C)CC2(C1)OCCO2
InChIInChI=1S/C13H20O3/c1-10-8-13(15-6-7-16-13)9-12(2,3)11(10)4-5-14/h5H,4,6-9H2,1-3H3
InChIKeyHMQOOKDYHMZLJS-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.45
Rot. Bonds2

About 2-(7,7,9-trimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl)acetaldehyde

2-(7,7,9-trimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl)acetaldehyde (PubChem CID 177411897) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-(7,7,9-trimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl)acetaldehyde.

Molecular Properties

Compound Name2-(7,7,9-trimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl)acetaldehyde
PubChem CID177411897
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2-(7,7,9-trimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl)acetaldehyde
SMILESCC1=C(CC=O)C(C)(C)CC2(C1)OCCO2
InChIInChI=1S/C13H20O3/c1-10-8-13(15-6-7-16-13)9-12(2,3)11(10)4-5-14/h5H,4,6-9H2,1-3H3
InChIKeyHMQOOKDYHMZLJS-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-(7,7,9-trimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl)acetaldehyde?
The IUPAC name of 2-(7,7,9-trimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl)acetaldehyde (CID 177411897) is 2-(7,7,9-trimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl)acetaldehyde.
What is the SMILES notation for 2-(7,7,9-trimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl)acetaldehyde?
The canonical SMILES for 2-(7,7,9-trimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl)acetaldehyde is CC1=C(CC=O)C(C)(C)CC2(C1)OCCO2.
What is the InChIKey of 2-(7,7,9-trimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl)acetaldehyde?
The InChIKey is HMQOOKDYHMZLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-10-8-13(15-6-7-16-13)9-12(2,3)11(10)4-5-14/h5H,4,6-9H2,1-3H3.
What are the key properties of 2-(7,7,9-trimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl)acetaldehyde?
2-(7,7,9-trimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-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-(7,7,9-trimethyl-1,4-dioxaspiro[4.5]dec-8-en-8-yl)acetaldehyde is sourced from PubChem (CID 177411897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).