3-(2-adamantyl)propanal

C13H20O — CID 130025353

IUPAC3-(2-adamantyl)propanal
SMILESO=CCCC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H20O/c14-3-1-2-13-11-5-9-4-10(7-11)8-12(13)6-9/h3,9-13H,1-2,4-8H2
InChIKeyULVDAUKDWHALSH-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.04
Rot. Bonds3

About 3-(2-adamantyl)propanal

3-(2-adamantyl)propanal (PubChem CID 130025353) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 3-(2-adamantyl)propanal.

Molecular Properties

Compound Name3-(2-adamantyl)propanal
PubChem CID130025353
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name3-(2-adamantyl)propanal
SMILESO=CCCC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H20O/c14-3-1-2-13-11-5-9-4-10(7-11)8-12(13)6-9/h3,9-13H,1-2,4-8H2
InChIKeyULVDAUKDWHALSH-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
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-(2-adamantyl)propanal?
The IUPAC name of 3-(2-adamantyl)propanal (CID 130025353) is 3-(2-adamantyl)propanal.
What is the SMILES notation for 3-(2-adamantyl)propanal?
The canonical SMILES for 3-(2-adamantyl)propanal is O=CCCC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-(2-adamantyl)propanal?
The InChIKey is ULVDAUKDWHALSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c14-3-1-2-13-11-5-9-4-10(7-11)8-12(13)6-9/h3,9-13H,1-2,4-8H2.
What are the key properties of 3-(2-adamantyl)propanal?
3-(2-adamantyl)propanal has a molecular weight of 192.30 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-adamantyl)propanal is sourced from PubChem (CID 130025353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).