2,2-bis(hydroxymethyl)-1,1-bis[2,4,6-tris(2-methylpropyl)phenyl]propane-1,3-diol

C41H68O4 — CID 140780109

IUPAC2,2-bis(hydroxymethyl)-1,1-bis[2,4,6-tris(2-methylpropyl)phenyl]propane-1,3-diol
SMILESCC(C)Cc1cc(CC(C)C)c(C(O)(c2c(CC(C)C)cc(CC(C)C)cc2CC(C)C)C(CO)(CO)CO)c(CC(C)C)c1
InChIInChI=1S/C41H68O4/c1-26(2)13-32-19-34(15-28(5)6)38(35(20-32)16-29(7)8)41(45,40(23-42,24-43)25-44)39-36(17-30(9)10)21-33(14-27(3)4)22-37(39)18-31(11)12/h19-22,26-31,42-45H,13-18,23-25H2,1-12H3
InChIKeyGBLFMHCINGHZKY-UHFFFAOYSA-N
MW624.99 g/mol
LogP8.08
Rot. Bonds18

About 2,2-bis(hydroxymethyl)-1,1-bis[2,4,6-tris(2-methylpropyl)phenyl]propane-1,3-diol

2,2-bis(hydroxymethyl)-1,1-bis[2,4,6-tris(2-methylpropyl)phenyl]propane-1,3-diol (PubChem CID 140780109) has the molecular formula C41H68O4 and a molecular weight of 624.99 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)-1,1-bis[2,4,6-tris(2-methylpropyl)phenyl]propane-1,3-diol.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)-1,1-bis[2,4,6-tris(2-methylpropyl)phenyl]propane-1,3-diol
PubChem CID140780109
Molecular FormulaC41H68O4
Molecular Weight624.99 g/mol
Exact Mass624.51
IUPAC Name2,2-bis(hydroxymethyl)-1,1-bis[2,4,6-tris(2-methylpropyl)phenyl]propane-1,3-diol
SMILESCC(C)Cc1cc(CC(C)C)c(C(O)(c2c(CC(C)C)cc(CC(C)C)cc2CC(C)C)C(CO)(CO)CO)c(CC(C)C)c1
InChIInChI=1S/C41H68O4/c1-26(2)13-32-19-34(15-28(5)6)38(35(20-32)16-29(7)8)41(45,40(23-42,24-43)25-44)39-36(17-30(9)10)21-33(14-27(3)4)22-37(39)18-31(11)12/h19-22,26-31,42-45H,13-18,23-25H2,1-12H3
InChIKeyGBLFMHCINGHZKY-UHFFFAOYSA-N
XLogP8.08
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.99
LogP ≤ 58.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-bis(hydroxymethyl)-1,1-bis[2-methyl-4,6-bis(2-methylpropyl)phenyl]propane-1,3-diol
CID 140780110
2,3,5-tris(2-methylpropyl)phenol
CID 101292759
2-tert-butyl-6-[2-[3-tert-butyl-2-hydroxy-5-(2-methylpropyl)phenyl]ethyl]-4-(2-methylpropyl)phenol
CID 19979422
2,6-ditert-butyl-4-(2-methylpropyl)phenol
CID 161371021
1-[3-chloro-5-(2-methylpropyl)phenyl]-3-methylbutan-2-one
CID 176774889
[3-cyclopropyl-5-(2-methylpropyl)phenyl]methanol
CID 118268824
2-[4-(2-methylpropyl)phenyl]butan-2-ol
CID 91656197
4-[[4-hydroxy-3-(2-methylpropyl)phenyl]methyl]-2-(2-methylpropyl)phenol
CID 22003355
2,4-bis(2-methylpropyl)furan
CID 176775112
[3-bromo-2-ethoxy-5-(2-methylpropyl)phenyl]methanol
CID 164894455
2-tert-butyl-6-[2-[3-tert-butyl-2-hydroxy-5-(2-methylpropyl)phenyl]propyl]-4-(2-methylpropyl)phenol
CID 159566936
2,2-difluoro-2-[3-(2-methylpropyl)phenyl]ethanol
CID 105425775

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)-1,1-bis[2,4,6-tris(2-methylpropyl)phenyl]propane-1,3-diol?
The IUPAC name of 2,2-bis(hydroxymethyl)-1,1-bis[2,4,6-tris(2-methylpropyl)phenyl]propane-1,3-diol (CID 140780109) is 2,2-bis(hydroxymethyl)-1,1-bis[2,4,6-tris(2-methylpropyl)phenyl]propane-1,3-diol.
What is the SMILES notation for 2,2-bis(hydroxymethyl)-1,1-bis[2,4,6-tris(2-methylpropyl)phenyl]propane-1,3-diol?
The canonical SMILES for 2,2-bis(hydroxymethyl)-1,1-bis[2,4,6-tris(2-methylpropyl)phenyl]propane-1,3-diol is CC(C)Cc1cc(CC(C)C)c(C(O)(c2c(CC(C)C)cc(CC(C)C)cc2CC(C)C)C(CO)(CO)CO)c(CC(C)C)c1.
What is the InChIKey of 2,2-bis(hydroxymethyl)-1,1-bis[2,4,6-tris(2-methylpropyl)phenyl]propane-1,3-diol?
The InChIKey is GBLFMHCINGHZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H68O4/c1-26(2)13-32-19-34(15-28(5)6)38(35(20-32)16-29(7)8)41(45,40(23-42,24-43)25-44)39-36(17-30(9)10)21-33(14-27(3)4)22-37(39)18-31(11)12/h19-22,26-31,42-45H,13-18,23-25H2,1-12H3.
What are the key properties of 2,2-bis(hydroxymethyl)-1,1-bis[2,4,6-tris(2-methylpropyl)phenyl]propane-1,3-diol?
2,2-bis(hydroxymethyl)-1,1-bis[2,4,6-tris(2-methylpropyl)phenyl]propane-1,3-diol has a molecular weight of 624.99 g/mol, XLogP of 8.08, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)-1,1-bis[2,4,6-tris(2-methylpropyl)phenyl]propane-1,3-diol is sourced from PubChem (CID 140780109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).