2-[4-(2-formyl-4-methylphenoxy)butoxy]-5-methylbenzaldehyde

C20H22O4 — CID 51358055

IUPAC2-[4-(2-formyl-4-methylphenoxy)butoxy]-5-methylbenzaldehyde
SMILESCc1ccc(OCCCCOc2ccc(C)cc2C=O)c(C=O)c1
InChIInChI=1S/C20H22O4/c1-15-5-7-19(17(11-15)13-21)23-9-3-4-10-24-20-8-6-16(2)12-18(20)14-22/h5-8,11-14H,3-4,9-10H2,1-2H3
InChIKeyYYGPDWHQJNYEAH-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.17
Rot. Bonds9

About 2-[4-(2-formyl-4-methylphenoxy)butoxy]-5-methylbenzaldehyde

2-[4-(2-formyl-4-methylphenoxy)butoxy]-5-methylbenzaldehyde (PubChem CID 51358055) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 2-[4-(2-formyl-4-methylphenoxy)butoxy]-5-methylbenzaldehyde.

Molecular Properties

Compound Name2-[4-(2-formyl-4-methylphenoxy)butoxy]-5-methylbenzaldehyde
PubChem CID51358055
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name2-[4-(2-formyl-4-methylphenoxy)butoxy]-5-methylbenzaldehyde
SMILESCc1ccc(OCCCCOc2ccc(C)cc2C=O)c(C=O)c1
InChIInChI=1S/C20H22O4/c1-15-5-7-19(17(11-15)13-21)23-9-3-4-10-24-20-8-6-16(2)12-18(20)14-22/h5-8,11-14H,3-4,9-10H2,1-2H3
InChIKeyYYGPDWHQJNYEAH-UHFFFAOYSA-N
XLogP4.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.17
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

5-methyl-2-(3-phenylpropoxy)benzaldehyde
CID 54794870
5-methyl-2-(2-phenoxyethoxy)benzaldehyde
CID 54794871
methyl 4-(2-formyl-4-methylphenoxy)butanoate
CID 63324744
2-[2-[(2-formyl-4-methylphenoxy)methyl]prop-2-enoxy]-5-methylbenzaldehyde
CID 15536551
5-methyl-2-(3-methylbut-2-enoxy)benzaldehyde
CID 63325352
5-methyl-2-phenylmethoxybenzaldehyde
CID 1247883
2-(3-chloroprop-2-enoxy)-5-methylbenzaldehyde
CID 77011402
2-butoxy-4-methylbenzaldehyde
CID 162455333
ethane;5-methyl-2-phenylmethoxybenzaldehyde
CID 142857349
2-[4-(2-formyl-4-methoxyphenoxy)butoxy]-5-methoxybenzaldehyde
CID 11850864
5-methyl-2-[2-(2-methylimidazol-1-yl)ethoxy]benzaldehyde
CID 63324827
3-(2-formyl-4-methylphenoxy)-N-propan-2-ylpropanamide
CID 55204374

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-formyl-4-methylphenoxy)butoxy]-5-methylbenzaldehyde?
The IUPAC name of 2-[4-(2-formyl-4-methylphenoxy)butoxy]-5-methylbenzaldehyde (CID 51358055) is 2-[4-(2-formyl-4-methylphenoxy)butoxy]-5-methylbenzaldehyde.
What is the SMILES notation for 2-[4-(2-formyl-4-methylphenoxy)butoxy]-5-methylbenzaldehyde?
The canonical SMILES for 2-[4-(2-formyl-4-methylphenoxy)butoxy]-5-methylbenzaldehyde is Cc1ccc(OCCCCOc2ccc(C)cc2C=O)c(C=O)c1.
What is the InChIKey of 2-[4-(2-formyl-4-methylphenoxy)butoxy]-5-methylbenzaldehyde?
The InChIKey is YYGPDWHQJNYEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-15-5-7-19(17(11-15)13-21)23-9-3-4-10-24-20-8-6-16(2)12-18(20)14-22/h5-8,11-14H,3-4,9-10H2,1-2H3.
What are the key properties of 2-[4-(2-formyl-4-methylphenoxy)butoxy]-5-methylbenzaldehyde?
2-[4-(2-formyl-4-methylphenoxy)butoxy]-5-methylbenzaldehyde has a molecular weight of 326.39 g/mol, XLogP of 4.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-formyl-4-methylphenoxy)butoxy]-5-methylbenzaldehyde is sourced from PubChem (CID 51358055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).