2-(1-adamantyl)hexanal

C16H26O — CID 12993244

IUPAC2-(1-adamantyl)hexanal
SMILESCCCCC(C=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26O/c1-2-3-4-15(11-17)16-8-12-5-13(9-16)7-14(6-12)10-16/h11-15H,2-10H2,1H3
InChIKeyYNRMVRZUEWRXDZ-UHFFFAOYSA-N
MW234.38 g/mol
LogP4.21
Rot. Bonds5

About 2-(1-adamantyl)hexanal

2-(1-adamantyl)hexanal (PubChem CID 12993244) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is 2-(1-adamantyl)hexanal.

Molecular Properties

Compound Name2-(1-adamantyl)hexanal
PubChem CID12993244
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name2-(1-adamantyl)hexanal
SMILESCCCCC(C=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26O/c1-2-3-4-15(11-17)16-8-12-5-13(9-16)7-14(6-12)10-16/h11-15H,2-10H2,1H3
InChIKeyYNRMVRZUEWRXDZ-UHFFFAOYSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.21
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)hexanal?
The IUPAC name of 2-(1-adamantyl)hexanal (CID 12993244) is 2-(1-adamantyl)hexanal.
What is the SMILES notation for 2-(1-adamantyl)hexanal?
The canonical SMILES for 2-(1-adamantyl)hexanal is CCCCC(C=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)hexanal?
The InChIKey is YNRMVRZUEWRXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O/c1-2-3-4-15(11-17)16-8-12-5-13(9-16)7-14(6-12)10-16/h11-15H,2-10H2,1H3.
What are the key properties of 2-(1-adamantyl)hexanal?
2-(1-adamantyl)hexanal has a molecular weight of 234.38 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)hexanal is sourced from PubChem (CID 12993244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).