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

C35H56O4 — CID 140780110

IUPAC2,2-bis(hydroxymethyl)-1,1-bis[2-methyl-4,6-bis(2-methylpropyl)phenyl]propane-1,3-diol
SMILESCc1cc(CC(C)C)cc(CC(C)C)c1C(O)(c1c(C)cc(CC(C)C)cc1CC(C)C)C(CO)(CO)CO
InChIInChI=1S/C35H56O4/c1-22(2)11-28-15-26(9)32(30(17-28)13-24(5)6)35(39,34(19-36,20-37)21-38)33-27(10)16-29(12-23(3)4)18-31(33)14-25(7)8/h15-18,22-25,36-39H,11-14,19-21H2,1-10H3
InChIKeyWSQRIEULAYJKBH-UHFFFAOYSA-N
MW540.83 g/mol
LogP6.30
Rot. Bonds14

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

2,2-bis(hydroxymethyl)-1,1-bis[2-methyl-4,6-bis(2-methylpropyl)phenyl]propane-1,3-diol (PubChem CID 140780110) has the molecular formula C35H56O4 and a molecular weight of 540.83 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)-1,1-bis[2-methyl-4,6-bis(2-methylpropyl)phenyl]propane-1,3-diol.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)-1,1-bis[2-methyl-4,6-bis(2-methylpropyl)phenyl]propane-1,3-diol
PubChem CID140780110
Molecular FormulaC35H56O4
Molecular Weight540.83 g/mol
Exact Mass540.42
IUPAC Name2,2-bis(hydroxymethyl)-1,1-bis[2-methyl-4,6-bis(2-methylpropyl)phenyl]propane-1,3-diol
SMILESCc1cc(CC(C)C)cc(CC(C)C)c1C(O)(c1c(C)cc(CC(C)C)cc1CC(C)C)C(CO)(CO)CO
InChIInChI=1S/C35H56O4/c1-22(2)11-28-15-26(9)32(30(17-28)13-24(5)6)35(39,34(19-36,20-37)21-38)33-27(10)16-29(12-23(3)4)18-31(33)14-25(7)8/h15-18,22-25,36-39H,11-14,19-21H2,1-10H3
InChIKeyWSQRIEULAYJKBH-UHFFFAOYSA-N
XLogP6.30
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.83
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)-1,1-bis[2-methyl-4,6-bis(2-methylpropyl)phenyl]propane-1,3-diol?
The IUPAC name of 2,2-bis(hydroxymethyl)-1,1-bis[2-methyl-4,6-bis(2-methylpropyl)phenyl]propane-1,3-diol (CID 140780110) is 2,2-bis(hydroxymethyl)-1,1-bis[2-methyl-4,6-bis(2-methylpropyl)phenyl]propane-1,3-diol.
What is the SMILES notation for 2,2-bis(hydroxymethyl)-1,1-bis[2-methyl-4,6-bis(2-methylpropyl)phenyl]propane-1,3-diol?
The canonical SMILES for 2,2-bis(hydroxymethyl)-1,1-bis[2-methyl-4,6-bis(2-methylpropyl)phenyl]propane-1,3-diol is Cc1cc(CC(C)C)cc(CC(C)C)c1C(O)(c1c(C)cc(CC(C)C)cc1CC(C)C)C(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)-1,1-bis[2-methyl-4,6-bis(2-methylpropyl)phenyl]propane-1,3-diol?
The InChIKey is WSQRIEULAYJKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O4/c1-22(2)11-28-15-26(9)32(30(17-28)13-24(5)6)35(39,34(19-36,20-37)21-38)33-27(10)16-29(12-23(3)4)18-31(33)14-25(7)8/h15-18,22-25,36-39H,11-14,19-21H2,1-10H3.
What are the key properties of 2,2-bis(hydroxymethyl)-1,1-bis[2-methyl-4,6-bis(2-methylpropyl)phenyl]propane-1,3-diol?
2,2-bis(hydroxymethyl)-1,1-bis[2-methyl-4,6-bis(2-methylpropyl)phenyl]propane-1,3-diol has a molecular weight of 540.83 g/mol, XLogP of 6.30, 14 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-methyl-4,6-bis(2-methylpropyl)phenyl]propane-1,3-diol is sourced from PubChem (CID 140780110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).