2-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)acetaldehyde

C12H18O — CID 166792450

IUPAC2-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)acetaldehyde
SMILESO=CCC1CCC2=CCCCC2C1
InChIInChI=1S/C12H18O/c13-8-7-10-5-6-11-3-1-2-4-12(11)9-10/h3,8,10,12H,1-2,4-7,9H2
InChIKeyDEJXZIAAGUBQLG-UHFFFAOYSA-N
MW178.28 g/mol
LogP3.10
Rot. Bonds2

About 2-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)acetaldehyde

2-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)acetaldehyde (PubChem CID 166792450) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is 2-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)acetaldehyde.

Molecular Properties

Compound Name2-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)acetaldehyde
PubChem CID166792450
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name2-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)acetaldehyde
SMILESO=CCC1CCC2=CCCCC2C1
InChIInChI=1S/C12H18O/c13-8-7-10-5-6-11-3-1-2-4-12(11)9-10/h3,8,10,12H,1-2,4-7,9H2
InChIKeyDEJXZIAAGUBQLG-UHFFFAOYSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)acetaldehyde?
The IUPAC name of 2-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)acetaldehyde (CID 166792450) is 2-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)acetaldehyde.
What is the SMILES notation for 2-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)acetaldehyde?
The canonical SMILES for 2-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)acetaldehyde is O=CCC1CCC2=CCCCC2C1.
What is the InChIKey of 2-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)acetaldehyde?
The InChIKey is DEJXZIAAGUBQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c13-8-7-10-5-6-11-3-1-2-4-12(11)9-10/h3,8,10,12H,1-2,4-7,9H2.
What are the key properties of 2-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)acetaldehyde?
2-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)acetaldehyde has a molecular weight of 178.28 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)acetaldehyde is sourced from PubChem (CID 166792450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).