2-(6-hydroxy-2-methyl-2-adamantyl)acetaldehyde

C13H20O2 — CID 89063830

IUPAC2-(6-hydroxy-2-methyl-2-adamantyl)acetaldehyde
SMILESCC1(CC=O)C2CC3CC1CC(C2)C3O
InChIInChI=1S/C13H20O2/c1-13(2-3-14)10-4-8-5-11(13)7-9(6-10)12(8)15/h3,8-12,15H,2,4-7H2,1H3
InChIKeyPKSVOAPESXCVAQ-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.01
Rot. Bonds2

About 2-(6-hydroxy-2-methyl-2-adamantyl)acetaldehyde

2-(6-hydroxy-2-methyl-2-adamantyl)acetaldehyde (PubChem CID 89063830) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-(6-hydroxy-2-methyl-2-adamantyl)acetaldehyde.

Molecular Properties

Compound Name2-(6-hydroxy-2-methyl-2-adamantyl)acetaldehyde
PubChem CID89063830
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2-(6-hydroxy-2-methyl-2-adamantyl)acetaldehyde
SMILESCC1(CC=O)C2CC3CC1CC(C2)C3O
InChIInChI=1S/C13H20O2/c1-13(2-3-14)10-4-8-5-11(13)7-9(6-10)12(8)15/h3,8-12,15H,2,4-7H2,1H3
InChIKeyPKSVOAPESXCVAQ-UHFFFAOYSA-N
XLogP2.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(6-hydroxy-2-methyl-2-adamantyl)acetaldehyde?
The IUPAC name of 2-(6-hydroxy-2-methyl-2-adamantyl)acetaldehyde (CID 89063830) is 2-(6-hydroxy-2-methyl-2-adamantyl)acetaldehyde.
What is the SMILES notation for 2-(6-hydroxy-2-methyl-2-adamantyl)acetaldehyde?
The canonical SMILES for 2-(6-hydroxy-2-methyl-2-adamantyl)acetaldehyde is CC1(CC=O)C2CC3CC1CC(C2)C3O.
What is the InChIKey of 2-(6-hydroxy-2-methyl-2-adamantyl)acetaldehyde?
The InChIKey is PKSVOAPESXCVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-13(2-3-14)10-4-8-5-11(13)7-9(6-10)12(8)15/h3,8-12,15H,2,4-7H2,1H3.
What are the key properties of 2-(6-hydroxy-2-methyl-2-adamantyl)acetaldehyde?
2-(6-hydroxy-2-methyl-2-adamantyl)acetaldehyde has a molecular weight of 208.30 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-2-methyl-2-adamantyl)acetaldehyde is sourced from PubChem (CID 89063830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).