5-methyl-2-[8-(4-methylphenyl)octoxy]benzene-1,3-dicarbaldehyde

C24H30O3 — CID 19930286

IUPAC5-methyl-2-[8-(4-methylphenyl)octoxy]benzene-1,3-dicarbaldehyde
SMILESCc1ccc(CCCCCCCCOc2c(C=O)cc(C)cc2C=O)cc1
InChIInChI=1S/C24H30O3/c1-19-10-12-21(13-11-19)9-7-5-3-4-6-8-14-27-24-22(17-25)15-20(2)16-23(24)18-26/h10-13,15-18H,3-9,14H2,1-2H3
InChIKeyYQDCBSRKFKGHBD-UHFFFAOYSA-N
MW366.50 g/mol
LogP5.89
Rot. Bonds12

About 5-methyl-2-[8-(4-methylphenyl)octoxy]benzene-1,3-dicarbaldehyde

5-methyl-2-[8-(4-methylphenyl)octoxy]benzene-1,3-dicarbaldehyde (PubChem CID 19930286) has the molecular formula C24H30O3 and a molecular weight of 366.50 g/mol. Its IUPAC name is 5-methyl-2-[8-(4-methylphenyl)octoxy]benzene-1,3-dicarbaldehyde.

Molecular Properties

Compound Name5-methyl-2-[8-(4-methylphenyl)octoxy]benzene-1,3-dicarbaldehyde
PubChem CID19930286
Molecular FormulaC24H30O3
Molecular Weight366.50 g/mol
Exact Mass366.22
IUPAC Name5-methyl-2-[8-(4-methylphenyl)octoxy]benzene-1,3-dicarbaldehyde
SMILESCc1ccc(CCCCCCCCOc2c(C=O)cc(C)cc2C=O)cc1
InChIInChI=1S/C24H30O3/c1-19-10-12-21(13-11-19)9-7-5-3-4-6-8-14-27-24-22(17-25)15-20(2)16-23(24)18-26/h10-13,15-18H,3-9,14H2,1-2H3
InChIKeyYQDCBSRKFKGHBD-UHFFFAOYSA-N
XLogP5.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 55.89
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[8-(4-methylphenyl)octoxy]benzene-1,3-dicarbaldehyde?
The IUPAC name of 5-methyl-2-[8-(4-methylphenyl)octoxy]benzene-1,3-dicarbaldehyde (CID 19930286) is 5-methyl-2-[8-(4-methylphenyl)octoxy]benzene-1,3-dicarbaldehyde.
What is the SMILES notation for 5-methyl-2-[8-(4-methylphenyl)octoxy]benzene-1,3-dicarbaldehyde?
The canonical SMILES for 5-methyl-2-[8-(4-methylphenyl)octoxy]benzene-1,3-dicarbaldehyde is Cc1ccc(CCCCCCCCOc2c(C=O)cc(C)cc2C=O)cc1.
What is the InChIKey of 5-methyl-2-[8-(4-methylphenyl)octoxy]benzene-1,3-dicarbaldehyde?
The InChIKey is YQDCBSRKFKGHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O3/c1-19-10-12-21(13-11-19)9-7-5-3-4-6-8-14-27-24-22(17-25)15-20(2)16-23(24)18-26/h10-13,15-18H,3-9,14H2,1-2H3.
What are the key properties of 5-methyl-2-[8-(4-methylphenyl)octoxy]benzene-1,3-dicarbaldehyde?
5-methyl-2-[8-(4-methylphenyl)octoxy]benzene-1,3-dicarbaldehyde has a molecular weight of 366.50 g/mol, XLogP of 5.89, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[8-(4-methylphenyl)octoxy]benzene-1,3-dicarbaldehyde is sourced from PubChem (CID 19930286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).