3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-4-phenylbutane-1,3-diol

C27H40O4 — CID 140560944

IUPAC3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-4-phenylbutane-1,3-diol
SMILESCc1cc(C(C)(C)C)c(C(O)(Cc2ccccc2)C(CO)(CO)CO)c(C(C)(C)C)c1
InChIInChI=1S/C27H40O4/c1-19-13-21(24(2,3)4)23(22(14-19)25(5,6)7)27(31,26(16-28,17-29)18-30)15-20-11-9-8-10-12-20/h8-14,28-31H,15-18H2,1-7H3
InChIKeyFKFWZNRCJLKWGJ-UHFFFAOYSA-N
MW428.61 g/mol
LogP3.98
Rot. Bonds7

About 3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-4-phenylbutane-1,3-diol

3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-4-phenylbutane-1,3-diol (PubChem CID 140560944) has the molecular formula C27H40O4 and a molecular weight of 428.61 g/mol. Its IUPAC name is 3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-4-phenylbutane-1,3-diol.

Molecular Properties

Compound Name3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-4-phenylbutane-1,3-diol
PubChem CID140560944
Molecular FormulaC27H40O4
Molecular Weight428.61 g/mol
Exact Mass428.29
IUPAC Name3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-4-phenylbutane-1,3-diol
SMILESCc1cc(C(C)(C)C)c(C(O)(Cc2ccccc2)C(CO)(CO)CO)c(C(C)(C)C)c1
InChIInChI=1S/C27H40O4/c1-19-13-21(24(2,3)4)23(22(14-19)25(5,6)7)27(31,26(16-28,17-29)18-30)15-20-11-9-8-10-12-20/h8-14,28-31H,15-18H2,1-7H3
InChIKeyFKFWZNRCJLKWGJ-UHFFFAOYSA-N
XLogP3.98
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 158991670
1-(2,4-dimethylphenyl)-2-phenylethane-1,1-diol
CID 175050709
2-tert-butyl-4-methyl-6-phenylphenol
CID 14315744
2-chloro-2-methyl-3-phenylpropan-1-ol
CID 130128732
2-benzyl-2-ethylpropane-1,3-diol
CID 19862076
tert-butylbenzene;1,3,5-trimethylbenzene
CID 173429948
2-tert-butylphenol;2,6-ditert-butyl-4-methylphenol
CID 19042670
[3,3-bis(2,6-ditert-butyl-4-methylphenyl)-3-dihydroxyphosphanyloxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphite
CID 10146449
2,2-dimethylpropylbenzene;methanol
CID 157125736
2,6-ditert-butyl-4-methylphenol;ethane-1,2-diol
CID 175362699
(2,6-ditert-butyl-4-methylphenyl) 2-bromo-3-phenylpropanoate
CID 135080081
2-methyl-1-phenylpropan-2-ol;oxo-phenyl-(2,4,6-trimethylbenzoyl)phosphanium
CID 157077671

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-4-phenylbutane-1,3-diol?
The IUPAC name of 3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-4-phenylbutane-1,3-diol (CID 140560944) is 3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-4-phenylbutane-1,3-diol.
What is the SMILES notation for 3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-4-phenylbutane-1,3-diol?
The canonical SMILES for 3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-4-phenylbutane-1,3-diol is Cc1cc(C(C)(C)C)c(C(O)(Cc2ccccc2)C(CO)(CO)CO)c(C(C)(C)C)c1.
What is the InChIKey of 3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-4-phenylbutane-1,3-diol?
The InChIKey is FKFWZNRCJLKWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O4/c1-19-13-21(24(2,3)4)23(22(14-19)25(5,6)7)27(31,26(16-28,17-29)18-30)15-20-11-9-8-10-12-20/h8-14,28-31H,15-18H2,1-7H3.
What are the key properties of 3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-4-phenylbutane-1,3-diol?
3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-4-phenylbutane-1,3-diol has a molecular weight of 428.61 g/mol, XLogP of 3.98, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-4-phenylbutane-1,3-diol is sourced from PubChem (CID 140560944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).