5-(1-adamantyl)-5-methoxypentanal

C16H26O2 — CID 87667584

IUPAC5-(1-adamantyl)-5-methoxypentanal
SMILESCOC(CCCC=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26O2/c1-18-15(4-2-3-5-17)16-9-12-6-13(10-16)8-14(7-12)11-16/h5,12-15H,2-4,6-11H2,1H3
InChIKeyBOIJSMATVIIJFY-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.59
Rot. Bonds6

About 5-(1-adamantyl)-5-methoxypentanal

5-(1-adamantyl)-5-methoxypentanal (PubChem CID 87667584) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 5-(1-adamantyl)-5-methoxypentanal.

Molecular Properties

Compound Name5-(1-adamantyl)-5-methoxypentanal
PubChem CID87667584
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name5-(1-adamantyl)-5-methoxypentanal
SMILESCOC(CCCC=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26O2/c1-18-15(4-2-3-5-17)16-9-12-6-13(10-16)8-14(7-12)11-16/h5,12-15H,2-4,6-11H2,1H3
InChIKeyBOIJSMATVIIJFY-UHFFFAOYSA-N
XLogP3.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantyl)-5-methoxypentanal?
The IUPAC name of 5-(1-adamantyl)-5-methoxypentanal (CID 87667584) is 5-(1-adamantyl)-5-methoxypentanal.
What is the SMILES notation for 5-(1-adamantyl)-5-methoxypentanal?
The canonical SMILES for 5-(1-adamantyl)-5-methoxypentanal is COC(CCCC=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 5-(1-adamantyl)-5-methoxypentanal?
The InChIKey is BOIJSMATVIIJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-18-15(4-2-3-5-17)16-9-12-6-13(10-16)8-14(7-12)11-16/h5,12-15H,2-4,6-11H2,1H3.
What are the key properties of 5-(1-adamantyl)-5-methoxypentanal?
5-(1-adamantyl)-5-methoxypentanal has a molecular weight of 250.38 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyl)-5-methoxypentanal is sourced from PubChem (CID 87667584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).