4-[10-(4-formyl-2,6-dimethylphenoxy)decoxy]-3,5-dimethylbenzaldehyde

C28H38O4 — CID 59072946

IUPAC4-[10-(4-formyl-2,6-dimethylphenoxy)decoxy]-3,5-dimethylbenzaldehyde
SMILESCc1cc(C=O)cc(C)c1OCCCCCCCCCCOc1c(C)cc(C=O)cc1C
InChIInChI=1S/C28H38O4/c1-21-15-25(19-29)16-22(2)27(21)31-13-11-9-7-5-6-8-10-12-14-32-28-23(3)17-26(20-30)18-24(28)4/h15-20H,5-14H2,1-4H3
InChIKeyPCSHKNRWIMUJPT-UHFFFAOYSA-N
MW438.61 g/mol
LogP7.12
Rot. Bonds15

About 4-[10-(4-formyl-2,6-dimethylphenoxy)decoxy]-3,5-dimethylbenzaldehyde

4-[10-(4-formyl-2,6-dimethylphenoxy)decoxy]-3,5-dimethylbenzaldehyde (PubChem CID 59072946) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is 4-[10-(4-formyl-2,6-dimethylphenoxy)decoxy]-3,5-dimethylbenzaldehyde.

Molecular Properties

Compound Name4-[10-(4-formyl-2,6-dimethylphenoxy)decoxy]-3,5-dimethylbenzaldehyde
PubChem CID59072946
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name4-[10-(4-formyl-2,6-dimethylphenoxy)decoxy]-3,5-dimethylbenzaldehyde
SMILESCc1cc(C=O)cc(C)c1OCCCCCCCCCCOc1c(C)cc(C=O)cc1C
InChIInChI=1S/C28H38O4/c1-21-15-25(19-29)16-22(2)27(21)31-13-11-9-7-5-6-8-10-12-14-32-28-23(3)17-26(20-30)18-24(28)4/h15-20H,5-14H2,1-4H3
InChIKeyPCSHKNRWIMUJPT-UHFFFAOYSA-N
XLogP7.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 57.12
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-hept-6-enoxy-3,5-dimethylbenzaldehyde
CID 107007315
4-(3-ethylsulfonylpropoxy)-3,5-dimethylbenzaldehyde
CID 65092860
4-ethoxy-3,5-dimethylbenzaldehyde
CID 18182978
3,5-dimethyl-4-(2-propoxyethoxy)benzaldehyde
CID 106453020
4-(2-ethylsulfonylethoxy)-3,5-dimethylbenzaldehyde
CID 43807824
methyl 4-(4-formyl-2,6-dimethylphenoxy)butanoate
CID 43378050
6-(4-formyl-2,6-dimethylphenoxy)-2,2-dimethylhexanenitrile
CID 106710634
4-[2-(2-hydroxyethoxy)ethoxy]-3,5-dimethylbenzaldehyde
CID 61071247
3,5-dimethyl-4-prop-2-enoxybenzaldehyde
CID 28932608
3,4,5-trihexoxybenzaldehyde
CID 15316903
3-methyl-5-prop-2-enyl-4-propoxybenzaldehyde
CID 54850083
4-(2-hydroxy-2-methylpropoxy)-3,5-dimethylbenzaldehyde
CID 60884438

Frequently Asked Questions

What is the IUPAC name of 4-[10-(4-formyl-2,6-dimethylphenoxy)decoxy]-3,5-dimethylbenzaldehyde?
The IUPAC name of 4-[10-(4-formyl-2,6-dimethylphenoxy)decoxy]-3,5-dimethylbenzaldehyde (CID 59072946) is 4-[10-(4-formyl-2,6-dimethylphenoxy)decoxy]-3,5-dimethylbenzaldehyde.
What is the SMILES notation for 4-[10-(4-formyl-2,6-dimethylphenoxy)decoxy]-3,5-dimethylbenzaldehyde?
The canonical SMILES for 4-[10-(4-formyl-2,6-dimethylphenoxy)decoxy]-3,5-dimethylbenzaldehyde is Cc1cc(C=O)cc(C)c1OCCCCCCCCCCOc1c(C)cc(C=O)cc1C.
What is the InChIKey of 4-[10-(4-formyl-2,6-dimethylphenoxy)decoxy]-3,5-dimethylbenzaldehyde?
The InChIKey is PCSHKNRWIMUJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O4/c1-21-15-25(19-29)16-22(2)27(21)31-13-11-9-7-5-6-8-10-12-14-32-28-23(3)17-26(20-30)18-24(28)4/h15-20H,5-14H2,1-4H3.
What are the key properties of 4-[10-(4-formyl-2,6-dimethylphenoxy)decoxy]-3,5-dimethylbenzaldehyde?
4-[10-(4-formyl-2,6-dimethylphenoxy)decoxy]-3,5-dimethylbenzaldehyde has a molecular weight of 438.61 g/mol, XLogP of 7.12, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(4-formyl-2,6-dimethylphenoxy)decoxy]-3,5-dimethylbenzaldehyde is sourced from PubChem (CID 59072946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).