2-(5-methyl-2-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-7-yl)acetaldehyde

C12H20O3 — CID 88837303

IUPAC2-(5-methyl-2-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-7-yl)acetaldehyde
SMILESCC(C)C1CCC2(C)OC(CC=O)C1O2
InChIInChI=1S/C12H20O3/c1-8(2)9-4-6-12(3)14-10(5-7-13)11(9)15-12/h7-11H,4-6H2,1-3H3
InChIKeyHVYJTLLNOXVCPU-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.14
Rot. Bonds3

About 2-(5-methyl-2-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-7-yl)acetaldehyde

2-(5-methyl-2-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-7-yl)acetaldehyde (PubChem CID 88837303) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-(5-methyl-2-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-7-yl)acetaldehyde.

Molecular Properties

Compound Name2-(5-methyl-2-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-7-yl)acetaldehyde
PubChem CID88837303
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-(5-methyl-2-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-7-yl)acetaldehyde
SMILESCC(C)C1CCC2(C)OC(CC=O)C1O2
InChIInChI=1S/C12H20O3/c1-8(2)9-4-6-12(3)14-10(5-7-13)11(9)15-12/h7-11H,4-6H2,1-3H3
InChIKeyHVYJTLLNOXVCPU-UHFFFAOYSA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.14
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-(5-methyl-2-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-7-yl)acetaldehyde?
The IUPAC name of 2-(5-methyl-2-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-7-yl)acetaldehyde (CID 88837303) is 2-(5-methyl-2-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-7-yl)acetaldehyde.
What is the SMILES notation for 2-(5-methyl-2-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-7-yl)acetaldehyde?
The canonical SMILES for 2-(5-methyl-2-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-7-yl)acetaldehyde is CC(C)C1CCC2(C)OC(CC=O)C1O2.
What is the InChIKey of 2-(5-methyl-2-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-7-yl)acetaldehyde?
The InChIKey is HVYJTLLNOXVCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-8(2)9-4-6-12(3)14-10(5-7-13)11(9)15-12/h7-11H,4-6H2,1-3H3.
What are the key properties of 2-(5-methyl-2-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-7-yl)acetaldehyde?
2-(5-methyl-2-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-7-yl)acetaldehyde has a molecular weight of 212.29 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-7-yl)acetaldehyde is sourced from PubChem (CID 88837303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).