7-ethyl-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde

C12H18O3 — CID 145170728

IUPAC7-ethyl-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde
SMILESCCC1=CC2(CCC1(C)C=O)OCCO2
InChIInChI=1S/C12H18O3/c1-3-10-8-12(14-6-7-15-12)5-4-11(10,2)9-13/h8-9H,3-7H2,1-2H3
InChIKeyZMBYAYTTYRYJEU-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.06
Rot. Bonds2

About 7-ethyl-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde

7-ethyl-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde (PubChem CID 145170728) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 7-ethyl-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde.

Molecular Properties

Compound Name7-ethyl-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde
PubChem CID145170728
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name7-ethyl-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde
SMILESCCC1=CC2(CCC1(C)C=O)OCCO2
InChIInChI=1S/C12H18O3/c1-3-10-8-12(14-6-7-15-12)5-4-11(10,2)9-13/h8-9H,3-7H2,1-2H3
InChIKeyZMBYAYTTYRYJEU-UHFFFAOYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.06
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 7-ethyl-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde?
The IUPAC name of 7-ethyl-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde (CID 145170728) is 7-ethyl-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde.
What is the SMILES notation for 7-ethyl-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde?
The canonical SMILES for 7-ethyl-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde is CCC1=CC2(CCC1(C)C=O)OCCO2.
What is the InChIKey of 7-ethyl-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde?
The InChIKey is ZMBYAYTTYRYJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-10-8-12(14-6-7-15-12)5-4-11(10,2)9-13/h8-9H,3-7H2,1-2H3.
What are the key properties of 7-ethyl-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde?
7-ethyl-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde has a molecular weight of 210.27 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-8-methyl-1,4-dioxaspiro[4.5]dec-6-ene-8-carbaldehyde is sourced from PubChem (CID 145170728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).