4-[3-(3,5-dimethylphenoxy)propoxy]benzaldehyde

C18H20O3 — CID 2219741

IUPAC4-[3-(3,5-dimethylphenoxy)propoxy]benzaldehyde
SMILESCc1cc(C)cc(OCCCOc2ccc(C=O)cc2)c1
InChIInChI=1S/C18H20O3/c1-14-10-15(2)12-18(11-14)21-9-3-8-20-17-6-4-16(13-19)5-7-17/h4-7,10-13H,3,8-9H2,1-2H3
InChIKeyXXVCZQILFMWKOP-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.96
Rot. Bonds7

About 4-[3-(3,5-dimethylphenoxy)propoxy]benzaldehyde

4-[3-(3,5-dimethylphenoxy)propoxy]benzaldehyde (PubChem CID 2219741) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-[3-(3,5-dimethylphenoxy)propoxy]benzaldehyde.

Molecular Properties

Compound Name4-[3-(3,5-dimethylphenoxy)propoxy]benzaldehyde
PubChem CID2219741
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name4-[3-(3,5-dimethylphenoxy)propoxy]benzaldehyde
SMILESCc1cc(C)cc(OCCCOc2ccc(C=O)cc2)c1
InChIInChI=1S/C18H20O3/c1-14-10-15(2)12-18(11-14)21-9-3-8-20-17-6-4-16(13-19)5-7-17/h4-7,10-13H,3,8-9H2,1-2H3
InChIKeyXXVCZQILFMWKOP-UHFFFAOYSA-N
XLogP3.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2284376
4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
4-icosoxybenzaldehyde
CID 23127488
3-ethoxy-4-[3-(4-methylphenoxy)propoxy]benzaldehyde
CID 2219731
4-(3-methyl-5-prop-2-enoxyphenoxy)benzaldehyde
CID 18512274
3-(2-hydroxyethoxy)-5-methylbenzaldehyde
CID 170132633
1-[2-(3,5-dimethylphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2944428
4-(2-phosphanylethoxy)benzaldehyde
CID 143962429
4-(2-fluoroethoxy)benzaldehyde
CID 15058649
4-[4-(4-formylphenoxy)butyl]benzaldehyde
CID 87112127
4-[6-(4-bromophenoxy)hexoxy]benzaldehyde
CID 155015621

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethylphenoxy)propoxy]benzaldehyde?
The IUPAC name of 4-[3-(3,5-dimethylphenoxy)propoxy]benzaldehyde (CID 2219741) is 4-[3-(3,5-dimethylphenoxy)propoxy]benzaldehyde.
What is the SMILES notation for 4-[3-(3,5-dimethylphenoxy)propoxy]benzaldehyde?
The canonical SMILES for 4-[3-(3,5-dimethylphenoxy)propoxy]benzaldehyde is Cc1cc(C)cc(OCCCOc2ccc(C=O)cc2)c1.
What is the InChIKey of 4-[3-(3,5-dimethylphenoxy)propoxy]benzaldehyde?
The InChIKey is XXVCZQILFMWKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-14-10-15(2)12-18(11-14)21-9-3-8-20-17-6-4-16(13-19)5-7-17/h4-7,10-13H,3,8-9H2,1-2H3.
What are the key properties of 4-[3-(3,5-dimethylphenoxy)propoxy]benzaldehyde?
4-[3-(3,5-dimethylphenoxy)propoxy]benzaldehyde has a molecular weight of 284.36 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethylphenoxy)propoxy]benzaldehyde is sourced from PubChem (CID 2219741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).