4-[3,5-bis(methoxymethyl)-4-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]ethoxy]phenyl]-2,6-bis(methoxymethyl)phenol

C38H54O7 — CID 123395177

IUPAC4-[3,5-bis(methoxymethyl)-4-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]ethoxy]phenyl]-2,6-bis(methoxymethyl)phenol
SMILESCOCc1cc(-c2cc(COC)c(OCCOc3ccc(C(CC(C)(C)C)C(C)(C)C)cc3)c(COC)c2)cc(COC)c1O
InChIInChI=1S/C38H54O7/c1-37(2,3)21-34(38(4,5)6)26-11-13-33(14-12-26)44-15-16-45-36-31(24-42-9)19-28(20-32(36)25-43-10)27-17-29(22-40-7)35(39)30(18-27)23-41-8/h11-14,17-20,34,39H,15-16,21-25H2,1-10H3
InChIKeyREGZYQBLYLGUQO-UHFFFAOYSA-N
MW622.84 g/mol
LogP8.67
Rot. Bonds16

About 4-[3,5-bis(methoxymethyl)-4-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]ethoxy]phenyl]-2,6-bis(methoxymethyl)phenol

4-[3,5-bis(methoxymethyl)-4-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]ethoxy]phenyl]-2,6-bis(methoxymethyl)phenol (PubChem CID 123395177) has the molecular formula C38H54O7 and a molecular weight of 622.84 g/mol. Its IUPAC name is 4-[3,5-bis(methoxymethyl)-4-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]ethoxy]phenyl]-2,6-bis(methoxymethyl)phenol.

Molecular Properties

Compound Name4-[3,5-bis(methoxymethyl)-4-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]ethoxy]phenyl]-2,6-bis(methoxymethyl)phenol
PubChem CID123395177
Molecular FormulaC38H54O7
Molecular Weight622.84 g/mol
Exact Mass622.39
IUPAC Name4-[3,5-bis(methoxymethyl)-4-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]ethoxy]phenyl]-2,6-bis(methoxymethyl)phenol
SMILESCOCc1cc(-c2cc(COC)c(OCCOc3ccc(C(CC(C)(C)C)C(C)(C)C)cc3)c(COC)c2)cc(COC)c1O
InChIInChI=1S/C38H54O7/c1-37(2,3)21-34(38(4,5)6)26-11-13-33(14-12-26)44-15-16-45-36-31(24-42-9)19-28(20-32(36)25-43-10)27-17-29(22-40-7)35(39)30(18-27)23-41-8/h11-14,17-20,34,39H,15-16,21-25H2,1-10H3
InChIKeyREGZYQBLYLGUQO-UHFFFAOYSA-N
XLogP8.67
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.84
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 67966968
3-butan-2-ylphenol;4-butan-2-ylphenol;2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(methoxymethyl)-5-methylbenzene
CID 159281825
1-(2-methoxy-3-methylbutoxy)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 123795245
2,6-dimethoxy-4-(2,2,5,5-tetramethylhexan-3-yl)phenol
CID 71103144
4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]-2,6-bis(methoxymethyl)phenol
CID 21344501
[2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]propanoate
CID 129092903
2,2-dimethyl-1-[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]propan-1-ol
CID 130269359
methyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate
CID 71131717
4-[[4-[bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]phenyl]-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]methyl]-2-(methoxymethyl)-6-propylphenol
CID 118592164
[2-[2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)benzene-1,3-diol;4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)phenol;[4-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxy]phenyl] 2-methylbutanoate;methane
CID 162245304
2,2,5,5-tetramethylhexan-3-ylbenzene
CID 546256
methyl 2-hydroxy-2-[4-(2-methoxyethoxy)phenyl]acetate
CID 117353011

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(methoxymethyl)-4-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]ethoxy]phenyl]-2,6-bis(methoxymethyl)phenol?
The IUPAC name of 4-[3,5-bis(methoxymethyl)-4-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]ethoxy]phenyl]-2,6-bis(methoxymethyl)phenol (CID 123395177) is 4-[3,5-bis(methoxymethyl)-4-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]ethoxy]phenyl]-2,6-bis(methoxymethyl)phenol.
What is the SMILES notation for 4-[3,5-bis(methoxymethyl)-4-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]ethoxy]phenyl]-2,6-bis(methoxymethyl)phenol?
The canonical SMILES for 4-[3,5-bis(methoxymethyl)-4-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]ethoxy]phenyl]-2,6-bis(methoxymethyl)phenol is COCc1cc(-c2cc(COC)c(OCCOc3ccc(C(CC(C)(C)C)C(C)(C)C)cc3)c(COC)c2)cc(COC)c1O.
What is the InChIKey of 4-[3,5-bis(methoxymethyl)-4-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]ethoxy]phenyl]-2,6-bis(methoxymethyl)phenol?
The InChIKey is REGZYQBLYLGUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54O7/c1-37(2,3)21-34(38(4,5)6)26-11-13-33(14-12-26)44-15-16-45-36-31(24-42-9)19-28(20-32(36)25-43-10)27-17-29(22-40-7)35(39)30(18-27)23-41-8/h11-14,17-20,34,39H,15-16,21-25H2,1-10H3.
What are the key properties of 4-[3,5-bis(methoxymethyl)-4-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]ethoxy]phenyl]-2,6-bis(methoxymethyl)phenol?
4-[3,5-bis(methoxymethyl)-4-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]ethoxy]phenyl]-2,6-bis(methoxymethyl)phenol has a molecular weight of 622.84 g/mol, XLogP of 8.67, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(methoxymethyl)-4-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]ethoxy]phenyl]-2,6-bis(methoxymethyl)phenol is sourced from PubChem (CID 123395177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).