4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde

C28H38O6 — CID 101048187

IUPAC4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCCCCCCCCCCCCOc1ccc(C=O)cc1OC
InChIInChI=1S/C28H38O6/c1-31-27-19-23(21-29)13-15-25(27)33-17-11-9-7-5-3-4-6-8-10-12-18-34-26-16-14-24(22-30)20-28(26)32-2/h13-16,19-22H,3-12,17-18H2,1-2H3
InChIKeyBZZPGFJKTSUPKO-UHFFFAOYSA-N
MW470.61 g/mol
LogP6.69
Rot. Bonds19

About 4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde

4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde (PubChem CID 101048187) has the molecular formula C28H38O6 and a molecular weight of 470.61 g/mol. Its IUPAC name is 4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
PubChem CID101048187
Molecular FormulaC28H38O6
Molecular Weight470.61 g/mol
Exact Mass470.27
IUPAC Name4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCCCCCCCCCCCCOc1ccc(C=O)cc1OC
InChIInChI=1S/C28H38O6/c1-31-27-19-23(21-29)13-15-25(27)33-17-11-9-7-5-3-4-6-8-10-12-18-34-26-16-14-24(22-30)20-28(26)32-2/h13-16,19-22H,3-12,17-18H2,1-2H3
InChIKeyBZZPGFJKTSUPKO-UHFFFAOYSA-N
XLogP6.69
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(8-hydroxyoctoxy)-3-methoxybenzaldehyde
CID 59839085
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
3,4-di(tetradecoxy)benzaldehyde
CID 23127451
3-methoxy-4-[2-(3-methoxypropoxy)ethoxy]benzaldehyde
CID 103179915
3-hept-6-enoxy-4-methoxybenzaldehyde
CID 107007313
4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2284376
4-[(Z)-4-(4-formyl-2-methoxyphenoxy)but-2-enoxy]-3-methoxybenzaldehyde
CID 53375790
4-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2264220
4-(3-azidopropoxy)-3-methoxybenzaldehyde
CID 54769990
4-[3-(4-bromo-2,6-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2282859
4-[3-(2-iodo-4-methylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2282969

Frequently Asked Questions

What is the IUPAC name of 4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde?
The IUPAC name of 4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde (CID 101048187) is 4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde.
What is the SMILES notation for 4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde?
The canonical SMILES for 4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde is COc1cc(C=O)ccc1OCCCCCCCCCCCCOc1ccc(C=O)cc1OC.
What is the InChIKey of 4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde?
The InChIKey is BZZPGFJKTSUPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O6/c1-31-27-19-23(21-29)13-15-25(27)33-17-11-9-7-5-3-4-6-8-10-12-18-34-26-16-14-24(22-30)20-28(26)32-2/h13-16,19-22H,3-12,17-18H2,1-2H3.
What are the key properties of 4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde?
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde has a molecular weight of 470.61 g/mol, XLogP of 6.69, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde is sourced from PubChem (CID 101048187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).