3-(1-adamantyl)propanal

C13H20O — CID 46943436

IUPAC3-(1-adamantyl)propanal
SMILESO=CCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20O/c14-3-1-2-13-7-10-4-11(8-13)6-12(5-10)9-13/h3,10-12H,1-2,4-9H2
InChIKeyJHFXONHKYKQFRD-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.18
Rot. Bonds3

About 3-(1-adamantyl)propanal

3-(1-adamantyl)propanal (PubChem CID 46943436) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 3-(1-adamantyl)propanal.

Molecular Properties

Compound Name3-(1-adamantyl)propanal
PubChem CID46943436
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name3-(1-adamantyl)propanal
SMILESO=CCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20O/c14-3-1-2-13-7-10-4-11(8-13)6-12(5-10)9-13/h3,10-12H,1-2,4-9H2
InChIKeyJHFXONHKYKQFRD-UHFFFAOYSA-N
XLogP3.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.18
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 3-(1-adamantyl)propanal?
The IUPAC name of 3-(1-adamantyl)propanal (CID 46943436) is 3-(1-adamantyl)propanal.
What is the SMILES notation for 3-(1-adamantyl)propanal?
The canonical SMILES for 3-(1-adamantyl)propanal is O=CCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)propanal?
The InChIKey is JHFXONHKYKQFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c14-3-1-2-13-7-10-4-11(8-13)6-12(5-10)9-13/h3,10-12H,1-2,4-9H2.
What are the key properties of 3-(1-adamantyl)propanal?
3-(1-adamantyl)propanal has a molecular weight of 192.30 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)propanal is sourced from PubChem (CID 46943436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).