2-(4-ethyl-2-methoxy-8-oxo-1,3,9-trioxaspiro[4.5]decan-6-yl)propanal

C13H20O6 — CID 89219602

IUPAC2-(4-ethyl-2-methoxy-8-oxo-1,3,9-trioxaspiro[4.5]decan-6-yl)propanal
SMILESCCC1OC(OC)OC12COC(=O)CC2C(C)C=O
InChIInChI=1S/C13H20O6/c1-4-10-13(19-12(16-3)18-10)7-17-11(15)5-9(13)8(2)6-14/h6,8-10,12H,4-5,7H2,1-3H3
InChIKeyXOESNXSPOKIXQH-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.88
Rot. Bonds4

About 2-(4-ethyl-2-methoxy-8-oxo-1,3,9-trioxaspiro[4.5]decan-6-yl)propanal

2-(4-ethyl-2-methoxy-8-oxo-1,3,9-trioxaspiro[4.5]decan-6-yl)propanal (PubChem CID 89219602) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-(4-ethyl-2-methoxy-8-oxo-1,3,9-trioxaspiro[4.5]decan-6-yl)propanal.

Molecular Properties

Compound Name2-(4-ethyl-2-methoxy-8-oxo-1,3,9-trioxaspiro[4.5]decan-6-yl)propanal
PubChem CID89219602
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name2-(4-ethyl-2-methoxy-8-oxo-1,3,9-trioxaspiro[4.5]decan-6-yl)propanal
SMILESCCC1OC(OC)OC12COC(=O)CC2C(C)C=O
InChIInChI=1S/C13H20O6/c1-4-10-13(19-12(16-3)18-10)7-17-11(15)5-9(13)8(2)6-14/h6,8-10,12H,4-5,7H2,1-3H3
InChIKeyXOESNXSPOKIXQH-UHFFFAOYSA-N
XLogP0.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-2-methoxy-8-oxo-1,3,9-trioxaspiro[4.5]decan-6-yl)propanal?
The IUPAC name of 2-(4-ethyl-2-methoxy-8-oxo-1,3,9-trioxaspiro[4.5]decan-6-yl)propanal (CID 89219602) is 2-(4-ethyl-2-methoxy-8-oxo-1,3,9-trioxaspiro[4.5]decan-6-yl)propanal.
What is the SMILES notation for 2-(4-ethyl-2-methoxy-8-oxo-1,3,9-trioxaspiro[4.5]decan-6-yl)propanal?
The canonical SMILES for 2-(4-ethyl-2-methoxy-8-oxo-1,3,9-trioxaspiro[4.5]decan-6-yl)propanal is CCC1OC(OC)OC12COC(=O)CC2C(C)C=O.
What is the InChIKey of 2-(4-ethyl-2-methoxy-8-oxo-1,3,9-trioxaspiro[4.5]decan-6-yl)propanal?
The InChIKey is XOESNXSPOKIXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-4-10-13(19-12(16-3)18-10)7-17-11(15)5-9(13)8(2)6-14/h6,8-10,12H,4-5,7H2,1-3H3.
What are the key properties of 2-(4-ethyl-2-methoxy-8-oxo-1,3,9-trioxaspiro[4.5]decan-6-yl)propanal?
2-(4-ethyl-2-methoxy-8-oxo-1,3,9-trioxaspiro[4.5]decan-6-yl)propanal has a molecular weight of 272.30 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-2-methoxy-8-oxo-1,3,9-trioxaspiro[4.5]decan-6-yl)propanal is sourced from PubChem (CID 89219602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).