4-[1,1-bis[3,5-bis(ethoxymethyl)-4-hydroxyphenyl]ethyl]-2-(ethoxymethyl)-6-ethylphenol

C37H52O8 — CID 59541081

IUPAC4-[1,1-bis[3,5-bis(ethoxymethyl)-4-hydroxyphenyl]ethyl]-2-(ethoxymethyl)-6-ethylphenol
SMILESCCOCc1cc(C(C)(c2cc(COCC)c(O)c(COCC)c2)c2cc(COCC)c(O)c(COCC)c2)cc(CC)c1O
InChIInChI=1S/C37H52O8/c1-8-25-14-31(15-26(34(25)38)20-41-9-2)37(7,32-16-27(21-42-10-3)35(39)28(17-32)22-43-11-4)33-18-29(23-44-12-5)36(40)30(19-33)24-45-13-6/h14-19,38-40H,8-13,20-24H2,1-7H3
InChIKeyWWZNZGITNCRNAG-UHFFFAOYSA-N
MW624.82 g/mol
LogP7.40
Rot. Bonds19

About 4-[1,1-bis[3,5-bis(ethoxymethyl)-4-hydroxyphenyl]ethyl]-2-(ethoxymethyl)-6-ethylphenol

4-[1,1-bis[3,5-bis(ethoxymethyl)-4-hydroxyphenyl]ethyl]-2-(ethoxymethyl)-6-ethylphenol (PubChem CID 59541081) has the molecular formula C37H52O8 and a molecular weight of 624.82 g/mol. Its IUPAC name is 4-[1,1-bis[3,5-bis(ethoxymethyl)-4-hydroxyphenyl]ethyl]-2-(ethoxymethyl)-6-ethylphenol.

Molecular Properties

Compound Name4-[1,1-bis[3,5-bis(ethoxymethyl)-4-hydroxyphenyl]ethyl]-2-(ethoxymethyl)-6-ethylphenol
PubChem CID59541081
Molecular FormulaC37H52O8
Molecular Weight624.82 g/mol
Exact Mass624.37
IUPAC Name4-[1,1-bis[3,5-bis(ethoxymethyl)-4-hydroxyphenyl]ethyl]-2-(ethoxymethyl)-6-ethylphenol
SMILESCCOCc1cc(C(C)(c2cc(COCC)c(O)c(COCC)c2)c2cc(COCC)c(O)c(COCC)c2)cc(CC)c1O
InChIInChI=1S/C37H52O8/c1-8-25-14-31(15-26(34(25)38)20-41-9-2)37(7,32-16-27(21-42-10-3)35(39)28(17-32)22-43-11-4)33-18-29(23-44-12-5)36(40)30(19-33)24-45-13-6/h14-19,38-40H,8-13,20-24H2,1-7H3
InChIKeyWWZNZGITNCRNAG-UHFFFAOYSA-N
XLogP7.40
TPSA106.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.82
LogP ≤ 57.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[2-[3,5-bis(2-ethoxyethoxymethyl)-4-hydroxyphenyl]propan-2-yl]-2-(2-ethoxyethoxymethyl)-6-(2-methoxyethoxymethyl)phenol
CID 176631810
4-[2-(3,5-diethyl-4-hydroxyphenyl)propan-2-yl]-2,6-diethylphenol;4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol
CID 67945373
2-[5-[1,1-bis[4-hydroxy-3,5-bis(methoxymethyl)phenyl]ethyl]-2-hydroxy-3-(2-oxoethyl)phenyl]acetaldehyde
CID 137470495
4-[(1S)-1-[3,5-bis(diethylaminomethyl)-4-hydroxyphenyl]-1-[3,5-bis(ethylaminomethyl)-4-hydroxyphenyl]ethyl]-2-(diethylaminomethyl)-6-ethylphenol
CID 118072282
4-[1-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-1-[4-hydroxy-3-(hydroxymethyl)-5-methylphenyl]ethyl]-2,6-dimethylphenol;methanol
CID 145345584
4-[1-[3,5-bis[1,1-bis(4-hydroxyphenyl)ethyl]phenyl]-1-(4-hydroxyphenyl)ethyl]phenol;4-[bis(3,5-diethyl-4-hydroxyphenyl)methyl]-2,6-diethylphenol;phenol
CID 161231317
4-tert-butyl-2-[[2-[(5-tert-butyl-3-ethyl-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-6-ethylphenol
CID 177492098
2,6-diethyl-4-(2-methylheptan-2-yl)phenol
CID 91497422
2-bromo-4-tert-butyl-6-ethylphenol
CID 12857381
3,4-bis(ethoxymethyl)phenol
CID 175162905
4-[2-[4-[1-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-1-[4-hydroxy-3-(methoxymethyl)phenyl]ethyl]phenyl]propan-2-yl]-2,6-bis(methoxymethyl)phenol
CID 157433719
2-ethyl-6-[[2-hydroxy-5-methanidyl-3-(propoxymethyl)phenyl]methyl]-4-methanidylphenol;bis(yttrium)
CID 59663900

Frequently Asked Questions

What is the IUPAC name of 4-[1,1-bis[3,5-bis(ethoxymethyl)-4-hydroxyphenyl]ethyl]-2-(ethoxymethyl)-6-ethylphenol?
The IUPAC name of 4-[1,1-bis[3,5-bis(ethoxymethyl)-4-hydroxyphenyl]ethyl]-2-(ethoxymethyl)-6-ethylphenol (CID 59541081) is 4-[1,1-bis[3,5-bis(ethoxymethyl)-4-hydroxyphenyl]ethyl]-2-(ethoxymethyl)-6-ethylphenol.
What is the SMILES notation for 4-[1,1-bis[3,5-bis(ethoxymethyl)-4-hydroxyphenyl]ethyl]-2-(ethoxymethyl)-6-ethylphenol?
The canonical SMILES for 4-[1,1-bis[3,5-bis(ethoxymethyl)-4-hydroxyphenyl]ethyl]-2-(ethoxymethyl)-6-ethylphenol is CCOCc1cc(C(C)(c2cc(COCC)c(O)c(COCC)c2)c2cc(COCC)c(O)c(COCC)c2)cc(CC)c1O.
What is the InChIKey of 4-[1,1-bis[3,5-bis(ethoxymethyl)-4-hydroxyphenyl]ethyl]-2-(ethoxymethyl)-6-ethylphenol?
The InChIKey is WWZNZGITNCRNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52O8/c1-8-25-14-31(15-26(34(25)38)20-41-9-2)37(7,32-16-27(21-42-10-3)35(39)28(17-32)22-43-11-4)33-18-29(23-44-12-5)36(40)30(19-33)24-45-13-6/h14-19,38-40H,8-13,20-24H2,1-7H3.
What are the key properties of 4-[1,1-bis[3,5-bis(ethoxymethyl)-4-hydroxyphenyl]ethyl]-2-(ethoxymethyl)-6-ethylphenol?
4-[1,1-bis[3,5-bis(ethoxymethyl)-4-hydroxyphenyl]ethyl]-2-(ethoxymethyl)-6-ethylphenol has a molecular weight of 624.82 g/mol, XLogP of 7.40, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1-bis[3,5-bis(ethoxymethyl)-4-hydroxyphenyl]ethyl]-2-(ethoxymethyl)-6-ethylphenol is sourced from PubChem (CID 59541081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).