4-(2,4-ditert-butylphenyl)-3-[(2,4-ditert-butylphenyl)methyl]-2,2-bis(hydroxymethyl)butane-1,3-diol

C35H56O4 — CID 141440225

IUPAC4-(2,4-ditert-butylphenyl)-3-[(2,4-ditert-butylphenyl)methyl]-2,2-bis(hydroxymethyl)butane-1,3-diol
SMILESCC(C)(C)c1ccc(CC(O)(Cc2ccc(C(C)(C)C)cc2C(C)(C)C)C(CO)(CO)CO)c(C(C)(C)C)c1
InChIInChI=1S/C35H56O4/c1-30(2,3)26-15-13-24(28(17-26)32(7,8)9)19-35(39,34(21-36,22-37)23-38)20-25-14-16-27(31(4,5)6)18-29(25)33(10,11)12/h13-18,36-39H,19-23H2,1-12H3
InChIKeyLUTVMNBLZSKREX-UHFFFAOYSA-N
MW540.83 g/mol
LogP6.36
Rot. Bonds8

About 4-(2,4-ditert-butylphenyl)-3-[(2,4-ditert-butylphenyl)methyl]-2,2-bis(hydroxymethyl)butane-1,3-diol

4-(2,4-ditert-butylphenyl)-3-[(2,4-ditert-butylphenyl)methyl]-2,2-bis(hydroxymethyl)butane-1,3-diol (PubChem CID 141440225) has the molecular formula C35H56O4 and a molecular weight of 540.83 g/mol. Its IUPAC name is 4-(2,4-ditert-butylphenyl)-3-[(2,4-ditert-butylphenyl)methyl]-2,2-bis(hydroxymethyl)butane-1,3-diol.

Molecular Properties

Compound Name4-(2,4-ditert-butylphenyl)-3-[(2,4-ditert-butylphenyl)methyl]-2,2-bis(hydroxymethyl)butane-1,3-diol
PubChem CID141440225
Molecular FormulaC35H56O4
Molecular Weight540.83 g/mol
Exact Mass540.42
IUPAC Name4-(2,4-ditert-butylphenyl)-3-[(2,4-ditert-butylphenyl)methyl]-2,2-bis(hydroxymethyl)butane-1,3-diol
SMILESCC(C)(C)c1ccc(CC(O)(Cc2ccc(C(C)(C)C)cc2C(C)(C)C)C(CO)(CO)CO)c(C(C)(C)C)c1
InChIInChI=1S/C35H56O4/c1-30(2,3)26-15-13-24(28(17-26)32(7,8)9)19-35(39,34(21-36,22-37)23-38)20-25-14-16-27(31(4,5)6)18-29(25)33(10,11)12/h13-18,36-39H,19-23H2,1-12H3
InChIKeyLUTVMNBLZSKREX-UHFFFAOYSA-N
XLogP6.36
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.83
LogP ≤ 56.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-(2,4-ditert-butylphenyl)-3-[(2,4-ditert-butylphenyl)methyl]-2,2-bis(hydroxymethyl)butane-1,3-diol with MolForge

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Related Compounds

(2,4-ditert-butylphenyl)methanamine
CID 174492091
1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium
CID 162015584
2-(2,4-ditert-butylphenyl)acetamide
CID 134462410
1,2-ditert-butyl-4-[3-(2,4-ditert-butylphenyl)-2,2-difluoropropyl]benzene
CID 130313793
tris(3,4-ditert-butylphenyl)methanol
CID 155667847
2-(2,4-ditert-butylphenyl)ethanesulfonic acid
CID 87653865
1,1-bis(3,5-ditert-butyl-2-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
CID 175796079
1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-bis(hydroxymethyl)-1,1-bis(2-nonylphenyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)
CID 160608742
(3Z,5E)-9-(2,4-ditert-butylphenyl)-6-methyl-2-methylidenenona-3,5-diene-1-thiol
CID 144776517
1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;1-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 159607866
2-(5-tert-butyl-2-iodophenyl)-2-methylpropan-1-ol
CID 118327930
2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)
CID 159399027

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-ditert-butylphenyl)-3-[(2,4-ditert-butylphenyl)methyl]-2,2-bis(hydroxymethyl)butane-1,3-diol?
The IUPAC name of 4-(2,4-ditert-butylphenyl)-3-[(2,4-ditert-butylphenyl)methyl]-2,2-bis(hydroxymethyl)butane-1,3-diol (CID 141440225) is 4-(2,4-ditert-butylphenyl)-3-[(2,4-ditert-butylphenyl)methyl]-2,2-bis(hydroxymethyl)butane-1,3-diol.
What is the SMILES notation for 4-(2,4-ditert-butylphenyl)-3-[(2,4-ditert-butylphenyl)methyl]-2,2-bis(hydroxymethyl)butane-1,3-diol?
The canonical SMILES for 4-(2,4-ditert-butylphenyl)-3-[(2,4-ditert-butylphenyl)methyl]-2,2-bis(hydroxymethyl)butane-1,3-diol is CC(C)(C)c1ccc(CC(O)(Cc2ccc(C(C)(C)C)cc2C(C)(C)C)C(CO)(CO)CO)c(C(C)(C)C)c1.
What is the InChIKey of 4-(2,4-ditert-butylphenyl)-3-[(2,4-ditert-butylphenyl)methyl]-2,2-bis(hydroxymethyl)butane-1,3-diol?
The InChIKey is LUTVMNBLZSKREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O4/c1-30(2,3)26-15-13-24(28(17-26)32(7,8)9)19-35(39,34(21-36,22-37)23-38)20-25-14-16-27(31(4,5)6)18-29(25)33(10,11)12/h13-18,36-39H,19-23H2,1-12H3.
What are the key properties of 4-(2,4-ditert-butylphenyl)-3-[(2,4-ditert-butylphenyl)methyl]-2,2-bis(hydroxymethyl)butane-1,3-diol?
4-(2,4-ditert-butylphenyl)-3-[(2,4-ditert-butylphenyl)methyl]-2,2-bis(hydroxymethyl)butane-1,3-diol has a molecular weight of 540.83 g/mol, XLogP of 6.36, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-ditert-butylphenyl)-3-[(2,4-ditert-butylphenyl)methyl]-2,2-bis(hydroxymethyl)butane-1,3-diol is sourced from PubChem (CID 141440225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).