2-(2-methyl-1,4-dioxaspiro[4.5]decan-3-yl)acetaldehyde

C11H18O3 — CID 130035928

IUPAC2-(2-methyl-1,4-dioxaspiro[4.5]decan-3-yl)acetaldehyde
SMILESCC1OC2(CCCCC2)OC1CC=O
InChIInChI=1S/C11H18O3/c1-9-10(5-8-12)14-11(13-9)6-3-2-4-7-11/h8-10H,2-7H2,1H3
InChIKeyIFKUPGKEONPTJW-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.04
Rot. Bonds2

About 2-(2-methyl-1,4-dioxaspiro[4.5]decan-3-yl)acetaldehyde

2-(2-methyl-1,4-dioxaspiro[4.5]decan-3-yl)acetaldehyde (PubChem CID 130035928) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 2-(2-methyl-1,4-dioxaspiro[4.5]decan-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2-methyl-1,4-dioxaspiro[4.5]decan-3-yl)acetaldehyde
PubChem CID130035928
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name2-(2-methyl-1,4-dioxaspiro[4.5]decan-3-yl)acetaldehyde
SMILESCC1OC2(CCCCC2)OC1CC=O
InChIInChI=1S/C11H18O3/c1-9-10(5-8-12)14-11(13-9)6-3-2-4-7-11/h8-10H,2-7H2,1H3
InChIKeyIFKUPGKEONPTJW-UHFFFAOYSA-N
XLogP2.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.04
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 2-(2-methyl-1,4-dioxaspiro[4.5]decan-3-yl)acetaldehyde?
The IUPAC name of 2-(2-methyl-1,4-dioxaspiro[4.5]decan-3-yl)acetaldehyde (CID 130035928) is 2-(2-methyl-1,4-dioxaspiro[4.5]decan-3-yl)acetaldehyde.
What is the SMILES notation for 2-(2-methyl-1,4-dioxaspiro[4.5]decan-3-yl)acetaldehyde?
The canonical SMILES for 2-(2-methyl-1,4-dioxaspiro[4.5]decan-3-yl)acetaldehyde is CC1OC2(CCCCC2)OC1CC=O.
What is the InChIKey of 2-(2-methyl-1,4-dioxaspiro[4.5]decan-3-yl)acetaldehyde?
The InChIKey is IFKUPGKEONPTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-9-10(5-8-12)14-11(13-9)6-3-2-4-7-11/h8-10H,2-7H2,1H3.
What are the key properties of 2-(2-methyl-1,4-dioxaspiro[4.5]decan-3-yl)acetaldehyde?
2-(2-methyl-1,4-dioxaspiro[4.5]decan-3-yl)acetaldehyde has a molecular weight of 198.26 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,4-dioxaspiro[4.5]decan-3-yl)acetaldehyde is sourced from PubChem (CID 130035928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).