2-[4-[2-[4-(2-hydroxyethoxy)-3,5-bis(2-methylpropyl)phenyl]-4-methylpentan-2-yl]-2,6-bis(2-methylpropyl)phenoxy]ethanol

C38H62O4 — CID 139685226

IUPAC2-[4-[2-[4-(2-hydroxyethoxy)-3,5-bis(2-methylpropyl)phenyl]-4-methylpentan-2-yl]-2,6-bis(2-methylpropyl)phenoxy]ethanol
SMILESCC(C)Cc1cc(C(C)(CC(C)C)c2cc(CC(C)C)c(OCCO)c(CC(C)C)c2)cc(CC(C)C)c1OCCO
InChIInChI=1S/C38H62O4/c1-25(2)16-30-20-34(21-31(17-26(3)4)36(30)41-14-12-39)38(11,24-29(9)10)35-22-32(18-27(5)6)37(42-15-13-40)33(23-35)19-28(7)8/h20-23,25-29,39-40H,12-19,24H2,1-11H3
InChIKeyNLQBTPLJDBZLBW-UHFFFAOYSA-N
MW582.91 g/mol
LogP8.57
Rot. Bonds18

About 2-[4-[2-[4-(2-hydroxyethoxy)-3,5-bis(2-methylpropyl)phenyl]-4-methylpentan-2-yl]-2,6-bis(2-methylpropyl)phenoxy]ethanol

2-[4-[2-[4-(2-hydroxyethoxy)-3,5-bis(2-methylpropyl)phenyl]-4-methylpentan-2-yl]-2,6-bis(2-methylpropyl)phenoxy]ethanol (PubChem CID 139685226) has the molecular formula C38H62O4 and a molecular weight of 582.91 g/mol. Its IUPAC name is 2-[4-[2-[4-(2-hydroxyethoxy)-3,5-bis(2-methylpropyl)phenyl]-4-methylpentan-2-yl]-2,6-bis(2-methylpropyl)phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[2-[4-(2-hydroxyethoxy)-3,5-bis(2-methylpropyl)phenyl]-4-methylpentan-2-yl]-2,6-bis(2-methylpropyl)phenoxy]ethanol
PubChem CID139685226
Molecular FormulaC38H62O4
Molecular Weight582.91 g/mol
Exact Mass582.46
IUPAC Name2-[4-[2-[4-(2-hydroxyethoxy)-3,5-bis(2-methylpropyl)phenyl]-4-methylpentan-2-yl]-2,6-bis(2-methylpropyl)phenoxy]ethanol
SMILESCC(C)Cc1cc(C(C)(CC(C)C)c2cc(CC(C)C)c(OCCO)c(CC(C)C)c2)cc(CC(C)C)c1OCCO
InChIInChI=1S/C38H62O4/c1-25(2)16-30-20-34(21-31(17-26(3)4)36(30)41-14-12-39)38(11,24-29(9)10)35-22-32(18-27(5)6)37(42-15-13-40)33(23-35)19-28(7)8/h20-23,25-29,39-40H,12-19,24H2,1-11H3
InChIKeyNLQBTPLJDBZLBW-UHFFFAOYSA-N
XLogP8.57
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.91
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]-4-methylpentan-2-yl]-2,6-dimethylphenoxy]ethanol
CID 21257879
2-[4-[2-[4-(2-hydroxyethoxy)-3,5-di(propan-2-yl)phenyl]-4-methylpentan-2-yl]-2,6-di(propan-2-yl)phenoxy]ethanol
CID 21257903
2-[2-bromo-4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-propan-2-ylphenyl]propan-2-yl]-6-propan-2-ylphenoxy]ethanol
CID 176584525
2-[4-[2-[3,5-difluoro-4-(2-hydroxyethoxy)phenyl]propan-2-yl]-2,6-difluorophenoxy]ethanol
CID 139831995
2-[4-[2-[4-(2-hydroxyethoxy)phenyl]-5-methylhexan-2-yl]phenoxy]ethanol
CID 21187272
2-[2,6-dibromo-4-[1-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]-1-phenylpropyl]phenoxy]ethanol
CID 160667557
[4-[2-[3,5-dimethyl-4-(2-methylbutan-2-yloxy)phenyl]-4-methylpentan-2-yl]-2,6-dimethylphenyl] acetate
CID 88985536
2-[4-(3,6-dimethylheptan-3-yl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]oxyethanol
CID 46781370
2-(2,6-dichloro-4-methylphenoxy)ethanol
CID 21396902
2-[2-[2-[[2-[2-(2-hydroxyethoxy)ethoxy]-3-[[2-[2-(2-hydroxyethoxy)ethoxy]-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanol
CID 118595331
3-[4-[2-[4-(2,3-dicarboxyphenoxy)-3,5-bis(2-methylpropyl)phenyl]propan-2-yl]-2,6-bis(2-methylpropyl)phenoxy]phthalic acid
CID 70436047
2-[2,5-bis(2-methylbutan-2-yl)phenoxy]ethanol
CID 22501514

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(2-hydroxyethoxy)-3,5-bis(2-methylpropyl)phenyl]-4-methylpentan-2-yl]-2,6-bis(2-methylpropyl)phenoxy]ethanol?
The IUPAC name of 2-[4-[2-[4-(2-hydroxyethoxy)-3,5-bis(2-methylpropyl)phenyl]-4-methylpentan-2-yl]-2,6-bis(2-methylpropyl)phenoxy]ethanol (CID 139685226) is 2-[4-[2-[4-(2-hydroxyethoxy)-3,5-bis(2-methylpropyl)phenyl]-4-methylpentan-2-yl]-2,6-bis(2-methylpropyl)phenoxy]ethanol.
What is the SMILES notation for 2-[4-[2-[4-(2-hydroxyethoxy)-3,5-bis(2-methylpropyl)phenyl]-4-methylpentan-2-yl]-2,6-bis(2-methylpropyl)phenoxy]ethanol?
The canonical SMILES for 2-[4-[2-[4-(2-hydroxyethoxy)-3,5-bis(2-methylpropyl)phenyl]-4-methylpentan-2-yl]-2,6-bis(2-methylpropyl)phenoxy]ethanol is CC(C)Cc1cc(C(C)(CC(C)C)c2cc(CC(C)C)c(OCCO)c(CC(C)C)c2)cc(CC(C)C)c1OCCO.
What is the InChIKey of 2-[4-[2-[4-(2-hydroxyethoxy)-3,5-bis(2-methylpropyl)phenyl]-4-methylpentan-2-yl]-2,6-bis(2-methylpropyl)phenoxy]ethanol?
The InChIKey is NLQBTPLJDBZLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62O4/c1-25(2)16-30-20-34(21-31(17-26(3)4)36(30)41-14-12-39)38(11,24-29(9)10)35-22-32(18-27(5)6)37(42-15-13-40)33(23-35)19-28(7)8/h20-23,25-29,39-40H,12-19,24H2,1-11H3.
What are the key properties of 2-[4-[2-[4-(2-hydroxyethoxy)-3,5-bis(2-methylpropyl)phenyl]-4-methylpentan-2-yl]-2,6-bis(2-methylpropyl)phenoxy]ethanol?
2-[4-[2-[4-(2-hydroxyethoxy)-3,5-bis(2-methylpropyl)phenyl]-4-methylpentan-2-yl]-2,6-bis(2-methylpropyl)phenoxy]ethanol has a molecular weight of 582.91 g/mol, XLogP of 8.57, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(2-hydroxyethoxy)-3,5-bis(2-methylpropyl)phenyl]-4-methylpentan-2-yl]-2,6-bis(2-methylpropyl)phenoxy]ethanol is sourced from PubChem (CID 139685226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).