5-(1-adamantyl)-3-(ethoxymethoxy)-2,4-dimethoxybenzaldehyde

C22H30O5 — CID 54151186

IUPAC5-(1-adamantyl)-3-(ethoxymethoxy)-2,4-dimethoxybenzaldehyde
SMILESCCOCOc1c(OC)c(C=O)cc(C23CC4CC(CC(C4)C2)C3)c1OC
InChIInChI=1S/C22H30O5/c1-4-26-13-27-21-19(24-2)17(12-23)8-18(20(21)25-3)22-9-14-5-15(10-22)7-16(6-14)11-22/h8,12,14-16H,4-7,9-11,13H2,1-3H3
InChIKeyOHVVSPWQXIFHEI-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.36
Rot. Bonds8

About 5-(1-adamantyl)-3-(ethoxymethoxy)-2,4-dimethoxybenzaldehyde

5-(1-adamantyl)-3-(ethoxymethoxy)-2,4-dimethoxybenzaldehyde (PubChem CID 54151186) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is 5-(1-adamantyl)-3-(ethoxymethoxy)-2,4-dimethoxybenzaldehyde.

Molecular Properties

Compound Name5-(1-adamantyl)-3-(ethoxymethoxy)-2,4-dimethoxybenzaldehyde
PubChem CID54151186
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name5-(1-adamantyl)-3-(ethoxymethoxy)-2,4-dimethoxybenzaldehyde
SMILESCCOCOc1c(OC)c(C=O)cc(C23CC4CC(CC(C4)C2)C3)c1OC
InChIInChI=1S/C22H30O5/c1-4-26-13-27-21-19(24-2)17(12-23)8-18(20(21)25-3)22-9-14-5-15(10-22)7-16(6-14)11-22/h8,12,14-16H,4-7,9-11,13H2,1-3H3
InChIKeyOHVVSPWQXIFHEI-UHFFFAOYSA-N
XLogP4.36
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-adamantyl)-3-(ethoxymethoxy)-2,4-dimethoxybenzaldehyde?
The IUPAC name of 5-(1-adamantyl)-3-(ethoxymethoxy)-2,4-dimethoxybenzaldehyde (CID 54151186) is 5-(1-adamantyl)-3-(ethoxymethoxy)-2,4-dimethoxybenzaldehyde.
What is the SMILES notation for 5-(1-adamantyl)-3-(ethoxymethoxy)-2,4-dimethoxybenzaldehyde?
The canonical SMILES for 5-(1-adamantyl)-3-(ethoxymethoxy)-2,4-dimethoxybenzaldehyde is CCOCOc1c(OC)c(C=O)cc(C23CC4CC(CC(C4)C2)C3)c1OC.
What is the InChIKey of 5-(1-adamantyl)-3-(ethoxymethoxy)-2,4-dimethoxybenzaldehyde?
The InChIKey is OHVVSPWQXIFHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5/c1-4-26-13-27-21-19(24-2)17(12-23)8-18(20(21)25-3)22-9-14-5-15(10-22)7-16(6-14)11-22/h8,12,14-16H,4-7,9-11,13H2,1-3H3.
What are the key properties of 5-(1-adamantyl)-3-(ethoxymethoxy)-2,4-dimethoxybenzaldehyde?
5-(1-adamantyl)-3-(ethoxymethoxy)-2,4-dimethoxybenzaldehyde has a molecular weight of 374.48 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-adamantyl)-3-(ethoxymethoxy)-2,4-dimethoxybenzaldehyde is sourced from PubChem (CID 54151186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).