3-(2,4-dimethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde

C21H26O4 — CID 7139130

IUPAC3-(2,4-dimethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde
SMILESCCCCCOc1c(OC)cc(C=O)cc1Oc1ccc(C)cc1C
InChIInChI=1S/C21H26O4/c1-5-6-7-10-24-21-19(23-4)12-17(14-22)13-20(21)25-18-9-8-15(2)11-16(18)3/h8-9,11-14H,5-7,10H2,1-4H3
InChIKeyGAMXWHIZDKSLKF-UHFFFAOYSA-N
MW342.44 g/mol
LogP5.49
Rot. Bonds9

About 3-(2,4-dimethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde

3-(2,4-dimethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde (PubChem CID 7139130) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-(2,4-dimethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde.

Molecular Properties

Compound Name3-(2,4-dimethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde
PubChem CID7139130
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name3-(2,4-dimethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde
SMILESCCCCCOc1c(OC)cc(C=O)cc1Oc1ccc(C)cc1C
InChIInChI=1S/C21H26O4/c1-5-6-7-10-24-21-19(23-4)12-17(14-22)13-20(21)25-18-9-8-15(2)11-16(18)3/h8-9,11-14H,5-7,10H2,1-4H3
InChIKeyGAMXWHIZDKSLKF-UHFFFAOYSA-N
XLogP5.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-3-(2-tert-butyl-4-methylphenoxy)-5-methoxybenzaldehyde
CID 7139106
3-(2-ethoxyphenoxy)-5-methoxy-4-pentoxybenzaldehyde
CID 7139151
3,4,5-trihexoxybenzaldehyde
CID 15316903
4-hexoxy-3-methoxy-5-naphthalen-2-yloxybenzaldehyde
CID 7139193
3-(3-ethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde
CID 7139159
4-butoxy-3-(2-tert-butyl-4-methoxyphenoxy)-5-methoxybenzaldehyde
CID 7139109
4-butoxy-3-(2-tert-butylphenoxy)-5-methoxybenzaldehyde
CID 7139103
CID 87769001
CID 87769001
4-butoxy-3-methoxy-5-[4-(2-methylbutan-2-yl)phenoxy]benzaldehyde
CID 7139107
3-(2,3-dimethylphenoxy)-4-ethoxy-5-methoxybenzaldehyde
CID 7138980
4-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2264220
N-(2,4-dimethylphenyl)-2-(4-formyl-2,6-dimethoxyphenoxy)acetamide
CID 28913315

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde?
The IUPAC name of 3-(2,4-dimethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde (CID 7139130) is 3-(2,4-dimethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde.
What is the SMILES notation for 3-(2,4-dimethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde?
The canonical SMILES for 3-(2,4-dimethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde is CCCCCOc1c(OC)cc(C=O)cc1Oc1ccc(C)cc1C.
What is the InChIKey of 3-(2,4-dimethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde?
The InChIKey is GAMXWHIZDKSLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c1-5-6-7-10-24-21-19(23-4)12-17(14-22)13-20(21)25-18-9-8-15(2)11-16(18)3/h8-9,11-14H,5-7,10H2,1-4H3.
What are the key properties of 3-(2,4-dimethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde?
3-(2,4-dimethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde has a molecular weight of 342.44 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenoxy)-5-methoxy-4-pentoxybenzaldehyde is sourced from PubChem (CID 7139130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).