4-[2-(methoxymethoxy)ethoxy]-3-[(4-octoxyphenyl)methyl]benzaldehyde

C26H36O5 — CID 87449590

IUPAC4-[2-(methoxymethoxy)ethoxy]-3-[(4-octoxyphenyl)methyl]benzaldehyde
SMILESCCCCCCCCOc1ccc(Cc2cc(C=O)ccc2OCCOCOC)cc1
InChIInChI=1S/C26H36O5/c1-3-4-5-6-7-8-15-30-25-12-9-22(10-13-25)18-24-19-23(20-27)11-14-26(24)31-17-16-29-21-28-2/h9-14,19-20H,3-8,15-18,21H2,1-2H3
InChIKeyAHEFHLQWFOHMHA-UHFFFAOYSA-N
MW428.57 g/mol
LogP5.83
Rot. Bonds17

About 4-[2-(methoxymethoxy)ethoxy]-3-[(4-octoxyphenyl)methyl]benzaldehyde

4-[2-(methoxymethoxy)ethoxy]-3-[(4-octoxyphenyl)methyl]benzaldehyde (PubChem CID 87449590) has the molecular formula C26H36O5 and a molecular weight of 428.57 g/mol. Its IUPAC name is 4-[2-(methoxymethoxy)ethoxy]-3-[(4-octoxyphenyl)methyl]benzaldehyde.

Molecular Properties

Compound Name4-[2-(methoxymethoxy)ethoxy]-3-[(4-octoxyphenyl)methyl]benzaldehyde
PubChem CID87449590
Molecular FormulaC26H36O5
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Name4-[2-(methoxymethoxy)ethoxy]-3-[(4-octoxyphenyl)methyl]benzaldehyde
SMILESCCCCCCCCOc1ccc(Cc2cc(C=O)ccc2OCCOCOC)cc1
InChIInChI=1S/C26H36O5/c1-3-4-5-6-7-8-15-30-25-12-9-22(10-13-25)18-24-19-23(20-27)11-14-26(24)31-17-16-29-21-28-2/h9-14,19-20H,3-8,15-18,21H2,1-2H3
InChIKeyAHEFHLQWFOHMHA-UHFFFAOYSA-N
XLogP5.83
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 55.83
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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Related Compounds

3-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(methoxymethoxy)benzaldehyde
CID 87448764
3-[(4-ethoxyphenyl)methyl]-4-(methoxymethoxy)benzaldehyde
CID 86235410
4-icosoxybenzaldehyde
CID 23127488
4-[6-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyhexoxy]benzaldehyde
CID 102190987
4-(methoxymethoxy)-3-[(4-phenoxyphenyl)methyl]benzaldehyde
CID 86235408
4-(4-decoxyphenoxy)benzaldehyde
CID 22713263
3,4-di(tetradecoxy)benzaldehyde
CID 23127451
ethanol;4-octadecoxybenzaldehyde
CID 158692714
3-[(4-ethoxyphenoxy)methyl]-4-(methoxymethoxy)benzaldehyde
CID 86235417
4-(methoxymethoxy)-3-[(4-methylsulfanylphenyl)methyl]benzaldehyde
CID 86235418
4-(methoxymethoxy)-3-[(4-methylsulfonylphenyl)methyl]benzaldehyde
CID 86235358
3-hydroxy-4-octoxybenzaldehyde
CID 59691799

Frequently Asked Questions

What is the IUPAC name of 4-[2-(methoxymethoxy)ethoxy]-3-[(4-octoxyphenyl)methyl]benzaldehyde?
The IUPAC name of 4-[2-(methoxymethoxy)ethoxy]-3-[(4-octoxyphenyl)methyl]benzaldehyde (CID 87449590) is 4-[2-(methoxymethoxy)ethoxy]-3-[(4-octoxyphenyl)methyl]benzaldehyde.
What is the SMILES notation for 4-[2-(methoxymethoxy)ethoxy]-3-[(4-octoxyphenyl)methyl]benzaldehyde?
The canonical SMILES for 4-[2-(methoxymethoxy)ethoxy]-3-[(4-octoxyphenyl)methyl]benzaldehyde is CCCCCCCCOc1ccc(Cc2cc(C=O)ccc2OCCOCOC)cc1.
What is the InChIKey of 4-[2-(methoxymethoxy)ethoxy]-3-[(4-octoxyphenyl)methyl]benzaldehyde?
The InChIKey is AHEFHLQWFOHMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O5/c1-3-4-5-6-7-8-15-30-25-12-9-22(10-13-25)18-24-19-23(20-27)11-14-26(24)31-17-16-29-21-28-2/h9-14,19-20H,3-8,15-18,21H2,1-2H3.
What are the key properties of 4-[2-(methoxymethoxy)ethoxy]-3-[(4-octoxyphenyl)methyl]benzaldehyde?
4-[2-(methoxymethoxy)ethoxy]-3-[(4-octoxyphenyl)methyl]benzaldehyde has a molecular weight of 428.57 g/mol, XLogP of 5.83, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methoxymethoxy)ethoxy]-3-[(4-octoxyphenyl)methyl]benzaldehyde is sourced from PubChem (CID 87449590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).