2-butyl-2-ethyl-1-(2,4,6-tritert-butyl-3-hydroxyphenyl)propane-1,3-diol

C27H48O3 — CID 87080241

IUPAC2-butyl-2-ethyl-1-(2,4,6-tritert-butyl-3-hydroxyphenyl)propane-1,3-diol
SMILESCCCCC(CC)(CO)C(O)c1c(C(C)(C)C)cc(C(C)(C)C)c(O)c1C(C)(C)C
InChIInChI=1S/C27H48O3/c1-12-14-15-27(13-2,17-28)23(30)20-18(24(3,4)5)16-19(25(6,7)8)22(29)21(20)26(9,10)11/h16,23,28-30H,12-15,17H2,1-11H3
InChIKeyWCHXZGAGLZMMLZ-UHFFFAOYSA-N
MW420.68 g/mol
LogP6.90
Rot. Bonds7

About 2-butyl-2-ethyl-1-(2,4,6-tritert-butyl-3-hydroxyphenyl)propane-1,3-diol

2-butyl-2-ethyl-1-(2,4,6-tritert-butyl-3-hydroxyphenyl)propane-1,3-diol (PubChem CID 87080241) has the molecular formula C27H48O3 and a molecular weight of 420.68 g/mol. Its IUPAC name is 2-butyl-2-ethyl-1-(2,4,6-tritert-butyl-3-hydroxyphenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-butyl-2-ethyl-1-(2,4,6-tritert-butyl-3-hydroxyphenyl)propane-1,3-diol
PubChem CID87080241
Molecular FormulaC27H48O3
Molecular Weight420.68 g/mol
Exact Mass420.36
IUPAC Name2-butyl-2-ethyl-1-(2,4,6-tritert-butyl-3-hydroxyphenyl)propane-1,3-diol
SMILESCCCCC(CC)(CO)C(O)c1c(C(C)(C)C)cc(C(C)(C)C)c(O)c1C(C)(C)C
InChIInChI=1S/C27H48O3/c1-12-14-15-27(13-2,17-28)23(30)20-18(24(3,4)5)16-19(25(6,7)8)22(29)21(20)26(9,10)11/h16,23,28-30H,12-15,17H2,1-11H3
InChIKeyWCHXZGAGLZMMLZ-UHFFFAOYSA-N
XLogP6.90
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.68
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-butyl-2-ethyl-1-(2,4,6-tritert-butyl-3-hydroxyphenyl)propane-1,3-diol with MolForge

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Related Compounds

2-butyl-2-ethyl-1-(2,4,6-tritert-butylphenyl)propane-1,3-diol;phosphoric acid
CID 66793935
3-butyl-2,6-ditert-butyl-4-(5-butyldecan-5-yl)phenol
CID 57324525
1-[2,3-bis(2-phenylpropan-2-yl)phenyl]-2-butyl-2-ethylpropane-1,3-diol
CID 174840779
2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-3-yl]phenol
CID 139825092
2-butyl-2-ethylpentane-1,3-diol
CID 18330697
[2-ethyl-1-hydroxy-2-(hydroxymethyl)hexyl]-trihydroxyphosphanium
CID 87960720
2-butyl-2-ethyl-4-methylpentane-1,3-diol
CID 19375182
2-butyl-2-ethylpropane-1,3-diol;phosphoric acid;2,4,6-tritert-butylphenol
CID 87459267
2-[3,5-ditert-butyl-4-hydroxy-2-(1-octadecylsulfanylethyl)phenyl]acetic acid
CID 87078128
3,5-ditert-butyl-4-hydroxy-2-octadecan-2-ylbenzoic acid
CID 174750535
2,2-bis(hydroxymethyl)-1-[4-methyl-2,6-bis(2-methylbutan-2-yl)phenyl]propane-1,3-diol
CID 157091757
4-butyl-2,6-ditert-butylphenol
CID 158079570

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-ethyl-1-(2,4,6-tritert-butyl-3-hydroxyphenyl)propane-1,3-diol?
The IUPAC name of 2-butyl-2-ethyl-1-(2,4,6-tritert-butyl-3-hydroxyphenyl)propane-1,3-diol (CID 87080241) is 2-butyl-2-ethyl-1-(2,4,6-tritert-butyl-3-hydroxyphenyl)propane-1,3-diol.
What is the SMILES notation for 2-butyl-2-ethyl-1-(2,4,6-tritert-butyl-3-hydroxyphenyl)propane-1,3-diol?
The canonical SMILES for 2-butyl-2-ethyl-1-(2,4,6-tritert-butyl-3-hydroxyphenyl)propane-1,3-diol is CCCCC(CC)(CO)C(O)c1c(C(C)(C)C)cc(C(C)(C)C)c(O)c1C(C)(C)C.
What is the InChIKey of 2-butyl-2-ethyl-1-(2,4,6-tritert-butyl-3-hydroxyphenyl)propane-1,3-diol?
The InChIKey is WCHXZGAGLZMMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O3/c1-12-14-15-27(13-2,17-28)23(30)20-18(24(3,4)5)16-19(25(6,7)8)22(29)21(20)26(9,10)11/h16,23,28-30H,12-15,17H2,1-11H3.
What are the key properties of 2-butyl-2-ethyl-1-(2,4,6-tritert-butyl-3-hydroxyphenyl)propane-1,3-diol?
2-butyl-2-ethyl-1-(2,4,6-tritert-butyl-3-hydroxyphenyl)propane-1,3-diol has a molecular weight of 420.68 g/mol, XLogP of 6.90, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-ethyl-1-(2,4,6-tritert-butyl-3-hydroxyphenyl)propane-1,3-diol is sourced from PubChem (CID 87080241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).