2-(1-adamantyl)acetaldehyde

C12H18O — CID 5086084

IUPAC2-(1-adamantyl)acetaldehyde
SMILESO=CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18O/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h2,9-11H,1,3-8H2
InChIKeyBLQURGBJSSSGAU-UHFFFAOYSA-N
MW178.27 g/mol
LogP2.79
Rot. Bonds2

About 2-(1-adamantyl)acetaldehyde

2-(1-adamantyl)acetaldehyde (PubChem CID 5086084) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 2-(1-adamantyl)acetaldehyde.

Molecular Properties

Compound Name2-(1-adamantyl)acetaldehyde
PubChem CID5086084
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name2-(1-adamantyl)acetaldehyde
SMILESO=CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18O/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h2,9-11H,1,3-8H2
InChIKeyBLQURGBJSSSGAU-UHFFFAOYSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(1-adamantyl)acetaldehyde?
The IUPAC name of 2-(1-adamantyl)acetaldehyde (CID 5086084) is 2-(1-adamantyl)acetaldehyde.
What is the SMILES notation for 2-(1-adamantyl)acetaldehyde?
The canonical SMILES for 2-(1-adamantyl)acetaldehyde is O=CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)acetaldehyde?
The InChIKey is BLQURGBJSSSGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c13-2-1-12-6-9-3-10(7-12)5-11(4-9)8-12/h2,9-11H,1,3-8H2.
What are the key properties of 2-(1-adamantyl)acetaldehyde?
2-(1-adamantyl)acetaldehyde has a molecular weight of 178.27 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)acetaldehyde is sourced from PubChem (CID 5086084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).