3-[(3-methoxy-1-adamantyl)methoxymethyl]benzaldehyde

C20H26O3 — CID 122475955

IUPAC3-[(3-methoxy-1-adamantyl)methoxymethyl]benzaldehyde
SMILESCOC12CC3CC(CC(COCc4cccc(C=O)c4)(C3)C1)C2
InChIInChI=1S/C20H26O3/c1-22-20-9-17-6-18(10-20)8-19(7-17,13-20)14-23-12-16-4-2-3-15(5-16)11-21/h2-5,11,17-18H,6-10,12-14H2,1H3
InChIKeyJGUAHODDMFALPN-UHFFFAOYSA-N
MW314.42 g/mol
LogP4.00
Rot. Bonds6

About 3-[(3-methoxy-1-adamantyl)methoxymethyl]benzaldehyde

3-[(3-methoxy-1-adamantyl)methoxymethyl]benzaldehyde (PubChem CID 122475955) has the molecular formula C20H26O3 and a molecular weight of 314.42 g/mol. Its IUPAC name is 3-[(3-methoxy-1-adamantyl)methoxymethyl]benzaldehyde.

Molecular Properties

Compound Name3-[(3-methoxy-1-adamantyl)methoxymethyl]benzaldehyde
PubChem CID122475955
Molecular FormulaC20H26O3
Molecular Weight314.42 g/mol
Exact Mass314.19
IUPAC Name3-[(3-methoxy-1-adamantyl)methoxymethyl]benzaldehyde
SMILESCOC12CC3CC(CC(COCc4cccc(C=O)c4)(C3)C1)C2
InChIInChI=1S/C20H26O3/c1-22-20-9-17-6-18(10-20)8-19(7-17,13-20)14-23-12-16-4-2-3-15(5-16)11-21/h2-5,11,17-18H,6-10,12-14H2,1H3
InChIKeyJGUAHODDMFALPN-UHFFFAOYSA-N
XLogP4.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(3-methoxy-1-adamantyl)methoxymethyl]benzaldehyde?
The IUPAC name of 3-[(3-methoxy-1-adamantyl)methoxymethyl]benzaldehyde (CID 122475955) is 3-[(3-methoxy-1-adamantyl)methoxymethyl]benzaldehyde.
What is the SMILES notation for 3-[(3-methoxy-1-adamantyl)methoxymethyl]benzaldehyde?
The canonical SMILES for 3-[(3-methoxy-1-adamantyl)methoxymethyl]benzaldehyde is COC12CC3CC(CC(COCc4cccc(C=O)c4)(C3)C1)C2.
What is the InChIKey of 3-[(3-methoxy-1-adamantyl)methoxymethyl]benzaldehyde?
The InChIKey is JGUAHODDMFALPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3/c1-22-20-9-17-6-18(10-20)8-19(7-17,13-20)14-23-12-16-4-2-3-15(5-16)11-21/h2-5,11,17-18H,6-10,12-14H2,1H3.
What are the key properties of 3-[(3-methoxy-1-adamantyl)methoxymethyl]benzaldehyde?
3-[(3-methoxy-1-adamantyl)methoxymethyl]benzaldehyde has a molecular weight of 314.42 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-1-adamantyl)methoxymethyl]benzaldehyde is sourced from PubChem (CID 122475955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).