3-methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde

C9H14O3 — CID 20506981

IUPAC3-methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde
SMILESCC1(C=O)COC2(CCCC2)O1
InChIInChI=1S/C9H14O3/c1-8(6-10)7-11-9(12-8)4-2-3-5-9/h6H,2-5,7H2,1H3
InChIKeyLZXYQVZSOLSQII-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.26
Rot. Bonds1

About 3-methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde

3-methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde (PubChem CID 20506981) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde.

Molecular Properties

Compound Name3-methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde
PubChem CID20506981
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name3-methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde
SMILESCC1(C=O)COC2(CCCC2)O1
InChIInChI=1S/C9H14O3/c1-8(6-10)7-11-9(12-8)4-2-3-5-9/h6H,2-5,7H2,1H3
InChIKeyLZXYQVZSOLSQII-UHFFFAOYSA-N
XLogP1.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.26
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 3-methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde?
The IUPAC name of 3-methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde (CID 20506981) is 3-methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde.
What is the SMILES notation for 3-methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde?
The canonical SMILES for 3-methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde is CC1(C=O)COC2(CCCC2)O1.
What is the InChIKey of 3-methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde?
The InChIKey is LZXYQVZSOLSQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-8(6-10)7-11-9(12-8)4-2-3-5-9/h6H,2-5,7H2,1H3.
What are the key properties of 3-methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde?
3-methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde has a molecular weight of 170.21 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,4-dioxaspiro[4.4]nonane-3-carbaldehyde is sourced from PubChem (CID 20506981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).